1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(2-bromo-4-fluorophenyl)ethanone

C16H21BrFNO — CID 116604035

IUPAC1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(2-bromo-4-fluorophenyl)ethanone
SMILESCC1CCC(CN)(C(=O)Cc2ccc(F)cc2Br)CC1
InChIInChI=1S/C16H21BrFNO/c1-11-4-6-16(10-19,7-5-11)15(20)8-12-2-3-13(18)9-14(12)17/h2-3,9,11H,4-8,10,19H2,1H3
InChIKeyICWGURKCQPRCGS-UHFFFAOYSA-N
MW342.25 g/mol
LogP3.86
Rot. Bonds4

About 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(2-bromo-4-fluorophenyl)ethanone

1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(2-bromo-4-fluorophenyl)ethanone (PubChem CID 116604035) has the molecular formula C16H21BrFNO and a molecular weight of 342.25 g/mol. Its IUPAC name is 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(2-bromo-4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(2-bromo-4-fluorophenyl)ethanone
PubChem CID116604035
Molecular FormulaC16H21BrFNO
Molecular Weight342.25 g/mol
Exact Mass341.08
IUPAC Name1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(2-bromo-4-fluorophenyl)ethanone
SMILESCC1CCC(CN)(C(=O)Cc2ccc(F)cc2Br)CC1
InChIInChI=1S/C16H21BrFNO/c1-11-4-6-16(10-19,7-5-11)15(20)8-12-2-3-13(18)9-14(12)17/h2-3,9,11H,4-8,10,19H2,1H3
InChIKeyICWGURKCQPRCGS-UHFFFAOYSA-N
XLogP3.86
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.25
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(2-bromo-5-fluorophenyl)ethanone
CID 116604069
1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(4-fluoro-2-methylphenyl)ethanone
CID 114350504
1-(1-aminocyclopropyl)-2-(2-bromo-4-fluorophenyl)ethanone
CID 116576510
1-[1-(aminomethyl)cyclopentyl]-2-(4-fluoro-2-methylphenyl)ethanone
CID 114350494
1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(5-chloro-2-methoxyphenyl)ethanone
CID 116603995
[1-(aminomethyl)-4-methylcyclohexyl]-(6-fluoro-2,3-dihydroindol-1-yl)methanone
CID 103495287
1-[(2-bromo-4-fluorophenyl)methyl]-4-methylcycloheptan-1-ol
CID 65151801
1-[1-(aminomethyl)cycloheptyl]-2-(2-chloro-4-fluorophenyl)ethanone
CID 116602151
[1-(aminomethyl)-4-methylcyclohexyl]-(3-fluoro-5-methylphenyl)methanone
CID 116604055
2-(2,4-difluorophenyl)-1-[1-(dimethylamino)-4-methylcyclohexyl]ethanone
CID 79062774
1-[(2-bromo-4-fluorophenyl)methyl]-3-methylcyclopentan-1-amine
CID 64514094
1-[1-amino-2-(2-bromo-4-fluorophenyl)ethyl]-N,N,4-trimethylcyclohexan-1-amine
CID 79062191

Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(2-bromo-4-fluorophenyl)ethanone?
The IUPAC name of 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(2-bromo-4-fluorophenyl)ethanone (CID 116604035) is 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(2-bromo-4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(2-bromo-4-fluorophenyl)ethanone?
The canonical SMILES for 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(2-bromo-4-fluorophenyl)ethanone is CC1CCC(CN)(C(=O)Cc2ccc(F)cc2Br)CC1.
What is the InChIKey of 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(2-bromo-4-fluorophenyl)ethanone?
The InChIKey is ICWGURKCQPRCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFNO/c1-11-4-6-16(10-19,7-5-11)15(20)8-12-2-3-13(18)9-14(12)17/h2-3,9,11H,4-8,10,19H2,1H3.
What are the key properties of 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(2-bromo-4-fluorophenyl)ethanone?
1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(2-bromo-4-fluorophenyl)ethanone has a molecular weight of 342.25 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(2-bromo-4-fluorophenyl)ethanone is sourced from PubChem (CID 116604035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).