N-[(4-bromo-2-fluorophenyl)-cyclohexylmethyl]propan-1-amine

C16H23BrFN — CID 114906699

IUPACN-[(4-bromo-2-fluorophenyl)-cyclohexylmethyl]propan-1-amine
SMILESCCCNC(c1ccc(Br)cc1F)C1CCCCC1
InChIInChI=1S/C16H23BrFN/c1-2-10-19-16(12-6-4-3-5-7-12)14-9-8-13(17)11-15(14)18/h8-9,11-12,16,19H,2-7,10H2,1H3
InChIKeyWVGLGHADLXVFOU-UHFFFAOYSA-N
MW328.27 g/mol
LogP5.21
Rot. Bonds5

About N-[(4-bromo-2-fluorophenyl)-cyclohexylmethyl]propan-1-amine

N-[(4-bromo-2-fluorophenyl)-cyclohexylmethyl]propan-1-amine (PubChem CID 114906699) has the molecular formula C16H23BrFN and a molecular weight of 328.27 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)-cyclohexylmethyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)-cyclohexylmethyl]propan-1-amine
PubChem CID114906699
Molecular FormulaC16H23BrFN
Molecular Weight328.27 g/mol
Exact Mass327.10
IUPAC NameN-[(4-bromo-2-fluorophenyl)-cyclohexylmethyl]propan-1-amine
SMILESCCCNC(c1ccc(Br)cc1F)C1CCCCC1
InChIInChI=1S/C16H23BrFN/c1-2-10-19-16(12-6-4-3-5-7-12)14-9-8-13(17)11-15(14)18/h8-9,11-12,16,19H,2-7,10H2,1H3
InChIKeyWVGLGHADLXVFOU-UHFFFAOYSA-N
XLogP5.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.27
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(4-bromo-2-fluorophenyl)-(3-ethylcyclohexyl)methyl]propan-1-amine
CID 114906767
N-[cyclobutyl-(2,4-difluorophenyl)methyl]propan-1-amine
CID 43496319
N-[cyclopentyl-(2-fluoro-4-methoxyphenyl)methyl]propan-1-amine
CID 43561568
N-[cyclopropyl-(2,4-dibromophenyl)methyl]propan-1-amine
CID 107946084
N-[(2-bromo-4-chlorophenyl)-cyclohexylmethyl]propan-1-amine
CID 107991761
N-[cyclooctyl-(2,5-difluorophenyl)methyl]propan-1-amine
CID 65018553
N-[(2-bromo-4-methylphenyl)-cycloheptylmethyl]propan-1-amine
CID 105027676
N-[cycloheptyl-(3,4,5-trifluorophenyl)methyl]propan-1-amine
CID 82932686
N-[(4-chloro-2,5-difluorophenyl)-cyclopentylmethyl]propan-1-amine
CID 115779199
N-[(5-bromo-2-methoxyphenyl)-cyclobutylmethyl]propan-1-amine
CID 43493938
N-[1-(5-bromo-2-fluorophenyl)-2-cyclohexylethyl]propan-1-amine
CID 114895057
N-[cyclopentyl-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 55187563

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)-cyclohexylmethyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)-cyclohexylmethyl]propan-1-amine (CID 114906699) is N-[(4-bromo-2-fluorophenyl)-cyclohexylmethyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)-cyclohexylmethyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)-cyclohexylmethyl]propan-1-amine is CCCNC(c1ccc(Br)cc1F)C1CCCCC1.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)-cyclohexylmethyl]propan-1-amine?
The InChIKey is WVGLGHADLXVFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrFN/c1-2-10-19-16(12-6-4-3-5-7-12)14-9-8-13(17)11-15(14)18/h8-9,11-12,16,19H,2-7,10H2,1H3.
What are the key properties of N-[(4-bromo-2-fluorophenyl)-cyclohexylmethyl]propan-1-amine?
N-[(4-bromo-2-fluorophenyl)-cyclohexylmethyl]propan-1-amine has a molecular weight of 328.27 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)-cyclohexylmethyl]propan-1-amine is sourced from PubChem (CID 114906699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).