1-(4-bromo-2-fluorophenyl)-N-[(4-methylcyclohexyl)methyl]ethanamine

C16H23BrFN — CID 82963551

IUPAC1-(4-bromo-2-fluorophenyl)-N-[(4-methylcyclohexyl)methyl]ethanamine
SMILESCC1CCC(CNC(C)c2ccc(Br)cc2F)CC1
InChIInChI=1S/C16H23BrFN/c1-11-3-5-13(6-4-11)10-19-12(2)15-8-7-14(17)9-16(15)18/h7-9,11-13,19H,3-6,10H2,1-2H3
InChIKeyCASYNNHJIVMELK-UHFFFAOYSA-N
MW328.27 g/mol
LogP5.07
Rot. Bonds4

About 1-(4-bromo-2-fluorophenyl)-N-[(4-methylcyclohexyl)methyl]ethanamine

1-(4-bromo-2-fluorophenyl)-N-[(4-methylcyclohexyl)methyl]ethanamine (PubChem CID 82963551) has the molecular formula C16H23BrFN and a molecular weight of 328.27 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-N-[(4-methylcyclohexyl)methyl]ethanamine.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-N-[(4-methylcyclohexyl)methyl]ethanamine
PubChem CID82963551
Molecular FormulaC16H23BrFN
Molecular Weight328.27 g/mol
Exact Mass327.10
IUPAC Name1-(4-bromo-2-fluorophenyl)-N-[(4-methylcyclohexyl)methyl]ethanamine
SMILESCC1CCC(CNC(C)c2ccc(Br)cc2F)CC1
InChIInChI=1S/C16H23BrFN/c1-11-3-5-13(6-4-11)10-19-12(2)15-8-7-14(17)9-16(15)18/h7-9,11-13,19H,3-6,10H2,1-2H3
InChIKeyCASYNNHJIVMELK-UHFFFAOYSA-N
XLogP5.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.27
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-fluoro-4-[1-[(4-methylcyclohexyl)methylamino]ethyl]phenol
CID 107715127
1-(4-bromo-2-fluorophenyl)-N-(cyclohex-3-en-1-ylmethyl)ethanamine
CID 82964326
2-[[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]amino]-N-(cyclopropylmethyl)acetamide
CID 99626334
1-(4-bromo-2-fluorophenyl)-N-[(1-ethylpyrrolidin-3-yl)methyl]ethanamine
CID 82964845
1-(5-bromo-2-fluorophenyl)-N-(cyclohexylmethyl)ethanamine
CID 82962734
(1S)-1-(3-bromophenyl)-N-[(4-methylcyclohexyl)methyl]ethanamine
CID 81382309
1-(2-fluorophenyl)-N-[(3-methylcyclopentyl)methyl]ethanamine
CID 107411471
(1R)-1-(2-bromophenyl)-N-[(4-methylcyclohexyl)methyl]ethanamine
CID 81378377
1-(3,4-difluorophenyl)-N-[(4-methylcyclohexyl)methyl]ethanamine
CID 55192396
N-(cyclopentylmethyl)-1-(2,4-dibromophenyl)ethanamine
CID 60781569
N-(cyclobutylmethyl)-1-(2,4-dibromophenyl)ethanamine
CID 60781645
1-(4-bromo-2-fluorophenyl)-N-[(1-methylpiperidin-2-yl)methyl]ethanamine
CID 82963875

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-N-[(4-methylcyclohexyl)methyl]ethanamine?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-N-[(4-methylcyclohexyl)methyl]ethanamine (CID 82963551) is 1-(4-bromo-2-fluorophenyl)-N-[(4-methylcyclohexyl)methyl]ethanamine.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-N-[(4-methylcyclohexyl)methyl]ethanamine?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-N-[(4-methylcyclohexyl)methyl]ethanamine is CC1CCC(CNC(C)c2ccc(Br)cc2F)CC1.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-N-[(4-methylcyclohexyl)methyl]ethanamine?
The InChIKey is CASYNNHJIVMELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrFN/c1-11-3-5-13(6-4-11)10-19-12(2)15-8-7-14(17)9-16(15)18/h7-9,11-13,19H,3-6,10H2,1-2H3.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-N-[(4-methylcyclohexyl)methyl]ethanamine?
1-(4-bromo-2-fluorophenyl)-N-[(4-methylcyclohexyl)methyl]ethanamine has a molecular weight of 328.27 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-N-[(4-methylcyclohexyl)methyl]ethanamine is sourced from PubChem (CID 82963551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).