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CAS 1213066-11-5 2-Pyridinemethanamine, 3-bromo-α-(trifluoromethyl)-, (αR)- molecular structure lightbox
CAS RN: 1213066-11-5

2-Pyridinemethanamine, 3-bromo-α-(trifluoromethyl)-, (αR)-

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260228 100mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1213066-11-5
  • Purity/Analytical Methods: >99.0%
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1213066-11-5 / (1R)-1-(3-bromo-2-pyridinyl)-2,2,2-trifluoroethanamine

1-(3-Bromopyridin-2-yl)-2,2,2-trifluoroethan-1-amine | DTXSID701232479 | EN300-1932773

Standard CAS: 1213066-11-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1213066-11-5
Multi CAS
Yes
Molecular Formula
C7H6BrF3N2
Molecular Weight
255.030000
Exact Mass
253.966650
SMILES
C1=CC(=C(N=C1)[C@H](C(F)(F)F)N)Br
InChI
InChI=1S/C7H6BrF3N2/c8-4-2-1-3-13-5(4)6(12)7(9,10)11/h1-3,6H,12H2/t6-/m1/s1
InChIKey
GCNHEWOOSWFSNT-ZCFIWIBFSA-N
Synonyms
1-(3-Bromopyridin-2-yl)-2,2,2-trifluoroethan-1-amine DTXSID701232479 EN300-1932773 3-Bromo-I+/--(trifluoromethyl)-2-pyridinemethanamine

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
44.92
TPSA
38.91

LogP / Solubility

WLOGP
2.41
MLOGP
2.12
XLogP3
1.6
Consensus LogP
2.04
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.57

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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