1-[1-(aminomethyl)cyclohexyl]-3-(4-fluoro-2-methylphenyl)propan-2-one

C17H24FNO — CID 114350536

IUPAC1-[1-(aminomethyl)cyclohexyl]-3-(4-fluoro-2-methylphenyl)propan-2-one
SMILESCc1cc(F)ccc1CC(=O)CC1(CN)CCCCC1
InChIInChI=1S/C17H24FNO/c1-13-9-15(18)6-5-14(13)10-16(20)11-17(12-19)7-3-2-4-8-17/h5-6,9H,2-4,7-8,10-12,19H2,1H3
InChIKeyCTFQTZQKMLZSDP-UHFFFAOYSA-N
MW277.38 g/mol
LogP3.55
Rot. Bonds5

About 1-[1-(aminomethyl)cyclohexyl]-3-(4-fluoro-2-methylphenyl)propan-2-one

1-[1-(aminomethyl)cyclohexyl]-3-(4-fluoro-2-methylphenyl)propan-2-one (PubChem CID 114350536) has the molecular formula C17H24FNO and a molecular weight of 277.38 g/mol. Its IUPAC name is 1-[1-(aminomethyl)cyclohexyl]-3-(4-fluoro-2-methylphenyl)propan-2-one.

Molecular Properties

Compound Name1-[1-(aminomethyl)cyclohexyl]-3-(4-fluoro-2-methylphenyl)propan-2-one
PubChem CID114350536
Molecular FormulaC17H24FNO
Molecular Weight277.38 g/mol
Exact Mass277.18
IUPAC Name1-[1-(aminomethyl)cyclohexyl]-3-(4-fluoro-2-methylphenyl)propan-2-one
SMILESCc1cc(F)ccc1CC(=O)CC1(CN)CCCCC1
InChIInChI=1S/C17H24FNO/c1-13-9-15(18)6-5-14(13)10-16(20)11-17(12-19)7-3-2-4-8-17/h5-6,9H,2-4,7-8,10-12,19H2,1H3
InChIKeyCTFQTZQKMLZSDP-UHFFFAOYSA-N
XLogP3.55
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(aminomethyl)cyclopentyl]-2-(4-fluoro-2-methylphenyl)ethanone
CID 114350494
1-[1-(aminomethyl)cyclohexyl]-3-(3,4-dimethylphenyl)propan-2-one
CID 116614430
1-[1-(aminomethyl)cyclohexyl]-3-(2,6-dimethylphenyl)propan-2-one
CID 116614360
1-[1-(dimethylamino)cycloheptyl]-2-(4-fluoro-2-methylphenyl)ethanone
CID 114347296
1-[1-(aminomethyl)cyclohexyl]-3-(5-bromo-2-fluorophenyl)propan-2-one
CID 116614498
1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(4-fluoro-2-methylphenyl)ethanone
CID 114350504
1-[1-(aminomethyl)cyclohexyl]-3-(2,3-difluorophenyl)propan-2-one
CID 116614499
1-[1-(dimethylamino)cyclopentyl]-2-(4-fluoro-2-methylphenyl)ethanone
CID 114347290
1-(1-ethoxycycloheptyl)-2-(4-fluoro-2-methylphenyl)ethanone
CID 114347390
1-cyclopentyl-3-(4-fluoro-2-methylphenyl)propan-2-one
CID 115812569
1-[1-(aminomethyl)cyclohexyl]-3-(2,3-dihydro-1H-inden-5-yl)propan-2-one
CID 116614445
1-(5-fluoro-2-methylphenyl)-3-[1-(methylamino)cyclohexyl]propan-2-one
CID 105376593

Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)cyclohexyl]-3-(4-fluoro-2-methylphenyl)propan-2-one?
The IUPAC name of 1-[1-(aminomethyl)cyclohexyl]-3-(4-fluoro-2-methylphenyl)propan-2-one (CID 114350536) is 1-[1-(aminomethyl)cyclohexyl]-3-(4-fluoro-2-methylphenyl)propan-2-one.
What is the SMILES notation for 1-[1-(aminomethyl)cyclohexyl]-3-(4-fluoro-2-methylphenyl)propan-2-one?
The canonical SMILES for 1-[1-(aminomethyl)cyclohexyl]-3-(4-fluoro-2-methylphenyl)propan-2-one is Cc1cc(F)ccc1CC(=O)CC1(CN)CCCCC1.
What is the InChIKey of 1-[1-(aminomethyl)cyclohexyl]-3-(4-fluoro-2-methylphenyl)propan-2-one?
The InChIKey is CTFQTZQKMLZSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO/c1-13-9-15(18)6-5-14(13)10-16(20)11-17(12-19)7-3-2-4-8-17/h5-6,9H,2-4,7-8,10-12,19H2,1H3.
What are the key properties of 1-[1-(aminomethyl)cyclohexyl]-3-(4-fluoro-2-methylphenyl)propan-2-one?
1-[1-(aminomethyl)cyclohexyl]-3-(4-fluoro-2-methylphenyl)propan-2-one has a molecular weight of 277.38 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)cyclohexyl]-3-(4-fluoro-2-methylphenyl)propan-2-one is sourced from PubChem (CID 114350536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).