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CAS 1039867-83-8 1-(3-Bromo-4-methoxy-phenyl)-2,2,2-trifluoro-ethylamine molecular structure lightbox
CAS RN: 1039867-83-8

1-(3-Bromo-4-methoxy-phenyl)-2,2,2-trifluoro-ethylamine

  • Product code: SSC-005656
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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 1039867-83-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1039867-83-8 / 1-(3-bromo-4-methoxyphenyl)-2,2,2-trifluoroethanamine

1-(3-bromo-4-methoxyphenyl)-2,2,2-trifluoroethan-1-amine | 1-(3-Bromo-4-methoxyphenyl)-2,2,2-trifluoroethanamine | PRB86783

Standard CAS: 1039867-83-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1039867-83-8
Multi CAS
No
Molecular Formula
C9H9BrF3NO
Molecular Weight
284.070000
Exact Mass
282.981960
SMILES
COC1=C(C=C(C=C1)C(C(F)(F)F)N)Br
InChI
InChI=1S/C9H9BrF3NO/c1-15-7-3-2-5(4-6(7)10)8(14)9(11,12)13/h2-4,8H,14H2,1H3
InChIKey
DZWDZYOJEYNLEP-UHFFFAOYSA-N
Synonyms
1-(3-bromo-4-methoxyphenyl)-2,2,2-trifluoroethan-1-amine 1-(3-Bromo-4-methoxyphenyl)-2,2,2-trifluoroethanamine PRB86783 MFCD07384639 AKOS009287788

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
53.68
TPSA
35.25

LogP / Solubility

WLOGP
3.02
MLOGP
2.67
XLogP3
2.6
Consensus LogP
2.76
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.25
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.31

Drug-likeness / Medicinal Chemistry

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

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