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CAS 1391307-02-0 1-[2-BROMO-4-(TRIFLUOROMETHYL)PHENYL]ETHAN-1-AMINE molecular structure lightbox
CAS RN: 1391307-02-0

1-[2-BROMO-4-(TRIFLUOROMETHYL)PHENYL]ETHAN-1-AMINE

  • Product code: SSC-049399
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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 1391307-02-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1391307-02-0 / 1-[2-bromo-4-(trifluoromethyl)phenyl]ethanamine

Standard CAS: 1391307-02-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1391307-02-0
Multi CAS
No
Molecular Formula
C9H9BrF3N
Molecular Weight
268.070000
Exact Mass
266.987050
SMILES
CC(C1=C(C=C(C=C1)C(F)(F)F)Br)N
InChI
InChI=1S/C9H9BrF3N/c1-5(14)7-3-2-6(4-8(7)10)9(11,12)13/h2-5H,14H2,1H3
InChIKey
SLJHSQPQKYFEHC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
51.75
TPSA
26.02

LogP / Solubility

WLOGP
3.49
MLOGP
3.08
XLogP3
2.8
Consensus LogP
3.12
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.42
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)
-1.88

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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