(S)-(4-bromo-3-fluorophenyl)-cyclohexylmethanamine;hydrochloride

C13H18BrClFN — CID 171221330

IUPAC(S)-(4-bromo-3-fluorophenyl)-cyclohexylmethanamine;hydrochloride
SMILESCl.N[C@H](c1ccc(Br)c(F)c1)C1CCCCC1
InChIInChI=1S/C13H17BrFN.ClH/c14-11-7-6-10(8-12(11)15)13(16)9-4-2-1-3-5-9;/h6-9,13H,1-5,16H2;1H/t13-;/m0./s1
InChIKeyHJTNBMXDSXYNRF-ZOWNYOTGSA-N
MW322.65 g/mol
LogP4.59
Rot. Bonds2

About (S)-(4-bromo-3-fluorophenyl)-cyclohexylmethanamine;hydrochloride

(S)-(4-bromo-3-fluorophenyl)-cyclohexylmethanamine;hydrochloride (PubChem CID 171221330) has the molecular formula C13H18BrClFN and a molecular weight of 322.65 g/mol. Its IUPAC name is (S)-(4-bromo-3-fluorophenyl)-cyclohexylmethanamine;hydrochloride.

Molecular Properties

Compound Name(S)-(4-bromo-3-fluorophenyl)-cyclohexylmethanamine;hydrochloride
PubChem CID171221330
Molecular FormulaC13H18BrClFN
Molecular Weight322.65 g/mol
Exact Mass321.03
IUPAC Name(S)-(4-bromo-3-fluorophenyl)-cyclohexylmethanamine;hydrochloride
SMILESCl.N[C@H](c1ccc(Br)c(F)c1)C1CCCCC1
InChIInChI=1S/C13H17BrFN.ClH/c14-11-7-6-10(8-12(11)15)13(16)9-4-2-1-3-5-9;/h6-9,13H,1-5,16H2;1H/t13-;/m0./s1
InChIKeyHJTNBMXDSXYNRF-ZOWNYOTGSA-N
XLogP4.59
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.65
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(R)-(4-bromo-3-fluorophenyl)-cyclopentylmethanamine;hydrochloride
CID 171201791
(1S,2R)-2-amino-2-(4-bromo-3-fluorophenyl)-1-cyclohexylethanol;hydrochloride
CID 171261536
(R)-(3-bromo-4-fluorophenyl)-cyclobutylmethanamine
CID 130054470
(R)-cyclohexyl-(3-fluorophenyl)methanamine;hydrochloride
CID 171199156
(R)-(3-bromo-4-fluorophenyl)-cyclopropylmethanamine
CID 130739408
(S)-cyclopropyl-(3,4-difluorophenyl)methanamine;hydrochloride
CID 171229648
(R)-cyclohexyl-(3,5-difluorophenyl)methanamine;hydrochloride
CID 171204514
(S)-(3-bromo-4-chlorophenyl)-cyclohexylmethanamine
CID 171222570
(S)-cyclohexyl-(4-fluoro-3-methylphenyl)methanamine
CID 39244944
(R)-(4-chloro-3-fluorophenyl)-cyclobutylmethanamine;hydrochloride
CID 171209453
(S)-(3-bromo-4-chlorophenyl)-cyclopentylmethanamine;hydrochloride
CID 171222569
(3-chloro-4-fluorophenyl)-cyclohexylmethanamine
CID 63093302

Frequently Asked Questions

What is the IUPAC name of (S)-(4-bromo-3-fluorophenyl)-cyclohexylmethanamine;hydrochloride?
The IUPAC name of (S)-(4-bromo-3-fluorophenyl)-cyclohexylmethanamine;hydrochloride (CID 171221330) is (S)-(4-bromo-3-fluorophenyl)-cyclohexylmethanamine;hydrochloride.
What is the SMILES notation for (S)-(4-bromo-3-fluorophenyl)-cyclohexylmethanamine;hydrochloride?
The canonical SMILES for (S)-(4-bromo-3-fluorophenyl)-cyclohexylmethanamine;hydrochloride is Cl.N[C@H](c1ccc(Br)c(F)c1)C1CCCCC1.
What is the InChIKey of (S)-(4-bromo-3-fluorophenyl)-cyclohexylmethanamine;hydrochloride?
The InChIKey is HJTNBMXDSXYNRF-ZOWNYOTGSA-N. The full InChI is InChI=1S/C13H17BrFN.ClH/c14-11-7-6-10(8-12(11)15)13(16)9-4-2-1-3-5-9;/h6-9,13H,1-5,16H2;1H/t13-;/m0./s1.
What are the key properties of (S)-(4-bromo-3-fluorophenyl)-cyclohexylmethanamine;hydrochloride?
(S)-(4-bromo-3-fluorophenyl)-cyclohexylmethanamine;hydrochloride has a molecular weight of 322.65 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(4-bromo-3-fluorophenyl)-cyclohexylmethanamine;hydrochloride is sourced from PubChem (CID 171221330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).