(1S)-1-(6-bromo-3-pyridinyl)-3,3,3-trifluoropropan-1-amine;hydrochloride

C8H9BrClF3N2 — CID 171222885

IUPAC(1S)-1-(6-bromo-3-pyridinyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
SMILESCl.N[C@@H](CC(F)(F)F)c1ccc(Br)nc1
InChIInChI=1S/C8H8BrF3N2.ClH/c9-7-2-1-5(4-14-7)6(13)3-8(10,11)12;/h1-2,4,6H,3,13H2;1H/t6-;/m0./s1
InChIKeyXIJAKSQQSAECCW-RGMNGODLSA-N
MW305.52 g/mol
LogP3.22
Rot. Bonds2

About (1S)-1-(6-bromo-3-pyridinyl)-3,3,3-trifluoropropan-1-amine;hydrochloride

(1S)-1-(6-bromo-3-pyridinyl)-3,3,3-trifluoropropan-1-amine;hydrochloride (PubChem CID 171222885) has the molecular formula C8H9BrClF3N2 and a molecular weight of 305.52 g/mol. Its IUPAC name is (1S)-1-(6-bromo-3-pyridinyl)-3,3,3-trifluoropropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(6-bromo-3-pyridinyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
PubChem CID171222885
Molecular FormulaC8H9BrClF3N2
Molecular Weight305.52 g/mol
Exact Mass303.96
IUPAC Name(1S)-1-(6-bromo-3-pyridinyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
SMILESCl.N[C@@H](CC(F)(F)F)c1ccc(Br)nc1
InChIInChI=1S/C8H8BrF3N2.ClH/c9-7-2-1-5(4-14-7)6(13)3-8(10,11)12;/h1-2,4,6H,3,13H2;1H/t6-;/m0./s1
InChIKeyXIJAKSQQSAECCW-RGMNGODLSA-N
XLogP3.22
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.52
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (1S)-1-(6-bromo-3-pyridinyl)-3,3,3-trifluoropropan-1-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-1-(6-bromo-3-pyridinyl)-2-fluoroethanamine
CID 130701542
3,3,3-trifluoro-1-(6-methoxy-3-pyridinyl)propan-1-amine
CID 112693379
(3R)-3-amino-3-(6-bromo-3-pyridinyl)propan-1-ol;hydrochloride
CID 171203341
(1R)-1-(6-bromo-3-pyridinyl)but-3-en-1-amine;hydrochloride
CID 171203312
1-(3,4-dibromophenyl)-3,3,3-trifluoropropan-1-amine
CID 103846559
(1R)-1-(6-bromo-3-pyridinyl)-2-cyclopropylethanamine
CID 131028526
(1R)-1-(6-bromo-3-pyridinyl)-2,2-dimethylpropan-1-amine
CID 130740917
(1R)-3,3,3-trifluoro-1-pyridin-3-ylpropan-1-amine
CID 103689442
(S)-(6-bromo-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171240762
(3R)-3-amino-3-(6-bromo-3-pyridinyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171240763
1-[(1S)-1-(6-bromo-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine
CID 171302596
ethyl (3R)-3-amino-3-(6-bromo-3-pyridinyl)-2,2-difluoropropanoate;hydrochloride
CID 171240758

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(6-bromo-3-pyridinyl)-3,3,3-trifluoropropan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(6-bromo-3-pyridinyl)-3,3,3-trifluoropropan-1-amine;hydrochloride (CID 171222885) is (1S)-1-(6-bromo-3-pyridinyl)-3,3,3-trifluoropropan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(6-bromo-3-pyridinyl)-3,3,3-trifluoropropan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(6-bromo-3-pyridinyl)-3,3,3-trifluoropropan-1-amine;hydrochloride is Cl.N[C@@H](CC(F)(F)F)c1ccc(Br)nc1.
What is the InChIKey of (1S)-1-(6-bromo-3-pyridinyl)-3,3,3-trifluoropropan-1-amine;hydrochloride?
The InChIKey is XIJAKSQQSAECCW-RGMNGODLSA-N. The full InChI is InChI=1S/C8H8BrF3N2.ClH/c9-7-2-1-5(4-14-7)6(13)3-8(10,11)12;/h1-2,4,6H,3,13H2;1H/t6-;/m0./s1.
What are the key properties of (1S)-1-(6-bromo-3-pyridinyl)-3,3,3-trifluoropropan-1-amine;hydrochloride?
(1S)-1-(6-bromo-3-pyridinyl)-3,3,3-trifluoropropan-1-amine;hydrochloride has a molecular weight of 305.52 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(6-bromo-3-pyridinyl)-3,3,3-trifluoropropan-1-amine;hydrochloride is sourced from PubChem (CID 171222885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).