(S)-(6-bromo-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride

C13H11BrClF3N2O — CID 171240762

IUPAC(S)-(6-bromo-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
SMILESCl.N[C@@H](c1ccc(OC(F)(F)F)cc1)c1ccc(Br)nc1
InChIInChI=1S/C13H10BrF3N2O.ClH/c14-11-6-3-9(7-19-11)12(18)8-1-4-10(5-2-8)20-13(15,16)17;/h1-7,12H,18H2;1H/t12-;/m0./s1
InChIKeyVNUMDMYNERSCGR-YDALLXLXSA-N
MW383.60 g/mol
LogP4.21
Rot. Bonds3

About (S)-(6-bromo-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride

(S)-(6-bromo-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride (PubChem CID 171240762) has the molecular formula C13H11BrClF3N2O and a molecular weight of 383.60 g/mol. Its IUPAC name is (S)-(6-bromo-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride.

Molecular Properties

Compound Name(S)-(6-bromo-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
PubChem CID171240762
Molecular FormulaC13H11BrClF3N2O
Molecular Weight383.60 g/mol
Exact Mass381.97
IUPAC Name(S)-(6-bromo-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
SMILESCl.N[C@@H](c1ccc(OC(F)(F)F)cc1)c1ccc(Br)nc1
InChIInChI=1S/C13H10BrF3N2O.ClH/c14-11-6-3-9(7-19-11)12(18)8-1-4-10(5-2-8)20-13(15,16)17;/h1-7,12H,18H2;1H/t12-;/m0./s1
InChIKeyVNUMDMYNERSCGR-YDALLXLXSA-N
XLogP4.21
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.60
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(R)-(2-bromo-4-pyridinyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171247522
(R)-(4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171245927
(R)-pyridin-4-yl-[4-(trifluoromethoxy)phenyl]methanamine
CID 171246372
(R)-(4-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171239714
(S)-[4-(trifluoromethoxy)phenyl]-(4-trimethylsilyloxyphenyl)methanamine
CID 171242116
(R)-(4-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171239826
4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-bromophenol
CID 171247817
(R)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171240272
5-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,3-diol;hydrochloride
CID 171239519
(3,4-dichlorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 116628508
(5-fluoro-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 115804926
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,6-dibromophenol
CID 171256661

Frequently Asked Questions

What is the IUPAC name of (S)-(6-bromo-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride?
The IUPAC name of (S)-(6-bromo-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride (CID 171240762) is (S)-(6-bromo-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride.
What is the SMILES notation for (S)-(6-bromo-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride?
The canonical SMILES for (S)-(6-bromo-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride is Cl.N[C@@H](c1ccc(OC(F)(F)F)cc1)c1ccc(Br)nc1.
What is the InChIKey of (S)-(6-bromo-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride?
The InChIKey is VNUMDMYNERSCGR-YDALLXLXSA-N. The full InChI is InChI=1S/C13H10BrF3N2O.ClH/c14-11-6-3-9(7-19-11)12(18)8-1-4-10(5-2-8)20-13(15,16)17;/h1-7,12H,18H2;1H/t12-;/m0./s1.
What are the key properties of (S)-(6-bromo-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride?
(S)-(6-bromo-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride has a molecular weight of 383.60 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(6-bromo-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride is sourced from PubChem (CID 171240762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).