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CAS 1213002-92-6 (1S)-5-(TRIFLUOROMETHYL)INDANYLAMINE molecular structure lightbox
CAS RN: 1213002-92-6

(1S)-5-(TRIFLUOROMETHYL)INDANYLAMINE

  • Product code: SSC-023175
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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: 1g
  • 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 1213002-92-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1213002-92-6 / (1S)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-amine

(S)-5-(Trifluoromethyl)-2,3-dihydro-1H-inden-1-amine | SCHEMBL24452647 | PBRGODMRDUJDQL-VIFPVBQESA-N

Standard CAS: 1213002-92-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1213002-92-6
Multi CAS
No
Molecular Formula
C10H10F3N
Molecular Weight
201.190000
Exact Mass
201.076534
SMILES
C1CC2=C([C@H]1N)C=CC(=C2)C(F)(F)F
InChI
InChI=1S/C10H10F3N/c11-10(12,13)7-2-3-8-6(5-7)1-4-9(8)14/h2-3,5,9H,1,4,14H2/t9-/m0/s1
InChIKey
PBRGODMRDUJDQL-VIFPVBQESA-N
Synonyms
(S)-5-(Trifluoromethyl)-2,3-dihydro-1H-inden-1-amine SCHEMBL24452647 PBRGODMRDUJDQL-VIFPVBQESA-N MFCD11515584 (S)-1-Amino-5-(trifluoromethyl)indane

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
46.69
TPSA
26.02

LogP / Solubility

WLOGP
2.65
MLOGP
2.33
XLogP3
2.1
Consensus LogP
2.36
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.17
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)
-2.06

Drug-likeness / Medicinal Chemistry

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

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