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CAS 1114088-78-6 Benzenemethanamine, 4-(difluoromethoxy)-.alpha.-methyl-, (.alpha.S)- molecular structure lightbox
CAS RN: 1114088-78-6

Benzenemethanamine, 4-(difluoromethoxy)-.alpha.-methyl-, (.alpha.S)-

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260220 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: SSC-012142
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1114088-78-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

1114088-78-6 / (1S)-1-[4-(difluoromethoxy)phenyl]ethanamine

1-[4-(difluoromethoxy)phenyl]ethan-1-amine | 1-(4-(Difluoromethoxy)phenyl)ethan-1-amine | RefChem:424429

Standard CAS: 1114088-78-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1114088-78-6
Multi CAS
Yes
Molecular Formula
C9H11F2NO
Molecular Weight
187.190000
Exact Mass
187.080870
SMILES
C[C@@H](C1=CC=C(C=C1)OC(F)F)N
InChI
InChI=1S/C9H11F2NO/c1-6(12)7-2-4-8(5-3-7)13-9(10)11/h2-6,9H,12H2,1H3/t6-/m0/s1
InChIKey
RTLQRHINHVOHHH-LURJTMIESA-N
Synonyms
1-[4-(difluoromethoxy)phenyl]ethan-1-amine 1-(4-(Difluoromethoxy)phenyl)ethan-1-amine RefChem:424429 818-306-5 1-[4-(difluoromethoxy)phenyl]ethanamine

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
45.68
TPSA
35.25

LogP / Solubility

WLOGP
2.31
MLOGP
2.03
XLogP3
2.1
Consensus LogP
2.15
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.76
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.15
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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