N-[(4-bromo-2-fluorophenyl)-(3-ethylcyclohexyl)methyl]propan-1-amine

C18H27BrFN — CID 114906767

IUPACN-[(4-bromo-2-fluorophenyl)-(3-ethylcyclohexyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Br)cc1F)C1CCCC(CC)C1
InChIInChI=1S/C18H27BrFN/c1-3-10-21-18(14-7-5-6-13(4-2)11-14)16-9-8-15(19)12-17(16)20/h8-9,12-14,18,21H,3-7,10-11H2,1-2H3
InChIKeyWIQICWBRBCWVDL-UHFFFAOYSA-N
MW356.32 g/mol
LogP5.85
Rot. Bonds6

About N-[(4-bromo-2-fluorophenyl)-(3-ethylcyclohexyl)methyl]propan-1-amine

N-[(4-bromo-2-fluorophenyl)-(3-ethylcyclohexyl)methyl]propan-1-amine (PubChem CID 114906767) has the molecular formula C18H27BrFN and a molecular weight of 356.32 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)-(3-ethylcyclohexyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)-(3-ethylcyclohexyl)methyl]propan-1-amine
PubChem CID114906767
Molecular FormulaC18H27BrFN
Molecular Weight356.32 g/mol
Exact Mass355.13
IUPAC NameN-[(4-bromo-2-fluorophenyl)-(3-ethylcyclohexyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Br)cc1F)C1CCCC(CC)C1
InChIInChI=1S/C18H27BrFN/c1-3-10-21-18(14-7-5-6-13(4-2)11-14)16-9-8-15(19)12-17(16)20/h8-9,12-14,18,21H,3-7,10-11H2,1-2H3
InChIKeyWIQICWBRBCWVDL-UHFFFAOYSA-N
XLogP5.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.32
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(4-bromo-2-fluorophenyl)-cyclohexylmethyl]propan-1-amine
CID 114906699
N-[cyclobutyl-(2,4-difluorophenyl)methyl]propan-1-amine
CID 43496319
N-[(3-ethylcyclopentyl)-(2-fluorophenyl)methyl]propan-1-amine
CID 65410648
N-[(3-ethylcyclohexyl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 81301647
N-[(2-bromo-3,4-difluorophenyl)-(3-ethylcyclohexyl)methyl]ethanamine
CID 107539188
N-[(4-bromo-2-methylphenyl)-(3-methylcyclohexyl)methyl]propan-1-amine
CID 104992020
N-[(3-ethylcyclohexyl)-(2-ethylphenyl)methyl]propan-1-amine
CID 104992292
N-[(3,6-dimethylpyridazin-4-yl)-(3-ethylcyclohexyl)methyl]propan-1-amine
CID 105156216
(4-bromo-2-methylphenyl)-(3-ethylcyclohexyl)methanol
CID 115808444
N-[(2,5-dibromophenyl)-(4-ethylcyclohexyl)methyl]propan-1-amine
CID 104990870
N-[cyclopropyl-(2,4-dibromophenyl)methyl]propan-1-amine
CID 107946084
N-[cyclopentyl-(2-fluoro-4-methoxyphenyl)methyl]propan-1-amine
CID 43561568

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)-(3-ethylcyclohexyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)-(3-ethylcyclohexyl)methyl]propan-1-amine (CID 114906767) is N-[(4-bromo-2-fluorophenyl)-(3-ethylcyclohexyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)-(3-ethylcyclohexyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)-(3-ethylcyclohexyl)methyl]propan-1-amine is CCCNC(c1ccc(Br)cc1F)C1CCCC(CC)C1.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)-(3-ethylcyclohexyl)methyl]propan-1-amine?
The InChIKey is WIQICWBRBCWVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrFN/c1-3-10-21-18(14-7-5-6-13(4-2)11-14)16-9-8-15(19)12-17(16)20/h8-9,12-14,18,21H,3-7,10-11H2,1-2H3.
What are the key properties of N-[(4-bromo-2-fluorophenyl)-(3-ethylcyclohexyl)methyl]propan-1-amine?
N-[(4-bromo-2-fluorophenyl)-(3-ethylcyclohexyl)methyl]propan-1-amine has a molecular weight of 356.32 g/mol, XLogP of 5.85, 6 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)-(3-ethylcyclohexyl)methyl]propan-1-amine is sourced from PubChem (CID 114906767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).