1-[1-(aminomethyl)cyclohexyl]-3-(2,3-difluorophenyl)propan-2-one

C16H21F2NO — CID 116614499

IUPAC1-[1-(aminomethyl)cyclohexyl]-3-(2,3-difluorophenyl)propan-2-one
SMILESNCC1(CC(=O)Cc2cccc(F)c2F)CCCCC1
InChIInChI=1S/C16H21F2NO/c17-14-6-4-5-12(15(14)18)9-13(20)10-16(11-19)7-2-1-3-8-16/h4-6H,1-3,7-11,19H2
InChIKeyYPPHQZDJMRLGKH-UHFFFAOYSA-N
MW281.35 g/mol
LogP3.38
Rot. Bonds5

About 1-[1-(aminomethyl)cyclohexyl]-3-(2,3-difluorophenyl)propan-2-one

1-[1-(aminomethyl)cyclohexyl]-3-(2,3-difluorophenyl)propan-2-one (PubChem CID 116614499) has the molecular formula C16H21F2NO and a molecular weight of 281.35 g/mol. Its IUPAC name is 1-[1-(aminomethyl)cyclohexyl]-3-(2,3-difluorophenyl)propan-2-one.

Molecular Properties

Compound Name1-[1-(aminomethyl)cyclohexyl]-3-(2,3-difluorophenyl)propan-2-one
PubChem CID116614499
Molecular FormulaC16H21F2NO
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name1-[1-(aminomethyl)cyclohexyl]-3-(2,3-difluorophenyl)propan-2-one
SMILESNCC1(CC(=O)Cc2cccc(F)c2F)CCCCC1
InChIInChI=1S/C16H21F2NO/c17-14-6-4-5-12(15(14)18)9-13(20)10-16(11-19)7-2-1-3-8-16/h4-6H,1-3,7-11,19H2
InChIKeyYPPHQZDJMRLGKH-UHFFFAOYSA-N
XLogP3.38
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[1-[(2,3-difluorophenyl)methyl]cycloheptyl]methanamine
CID 65391305
1-(1-aminocyclohexyl)-2-(2,3-difluorophenyl)ethanone
CID 116550631
1-[1-(aminomethyl)cyclohexyl]-3-(5-bromo-2-fluorophenyl)propan-2-one
CID 116614498
1-[1-(aminomethyl)cyclohexyl]-3-(3-bromo-2,6-difluorophenyl)propan-2-one
CID 106272814
1-[1-(aminomethyl)cyclohexyl]-3-(2,6-dimethylphenyl)propan-2-one
CID 116614360
4-amino-1-(2,3-difluorophenyl)butan-2-one
CID 116550836
1-[1-(aminomethyl)cyclohexyl]-3-(4-fluoro-2-methylphenyl)propan-2-one
CID 114350536
2-[1-[[[2-(2,3-difluorophenyl)acetyl]amino]methyl]cyclobutyl]acetic acid
CID 81163884
1-[1-(aminomethyl)cycloheptyl]-2-(2,6-difluorophenyl)ethanone
CID 114935488
1-[1-(aminomethyl)cyclohexyl]-3-(3-methoxyphenyl)propan-2-one
CID 116614341
1-[1-(aminomethyl)cyclopentyl]-2-(3-chloro-2-fluorophenyl)ethanone
CID 102865265
1-[[2-(2,3-difluorophenyl)acetyl]amino]cycloheptane-1-carboxylic acid
CID 120538773

Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)cyclohexyl]-3-(2,3-difluorophenyl)propan-2-one?
The IUPAC name of 1-[1-(aminomethyl)cyclohexyl]-3-(2,3-difluorophenyl)propan-2-one (CID 116614499) is 1-[1-(aminomethyl)cyclohexyl]-3-(2,3-difluorophenyl)propan-2-one.
What is the SMILES notation for 1-[1-(aminomethyl)cyclohexyl]-3-(2,3-difluorophenyl)propan-2-one?
The canonical SMILES for 1-[1-(aminomethyl)cyclohexyl]-3-(2,3-difluorophenyl)propan-2-one is NCC1(CC(=O)Cc2cccc(F)c2F)CCCCC1.
What is the InChIKey of 1-[1-(aminomethyl)cyclohexyl]-3-(2,3-difluorophenyl)propan-2-one?
The InChIKey is YPPHQZDJMRLGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO/c17-14-6-4-5-12(15(14)18)9-13(20)10-16(11-19)7-2-1-3-8-16/h4-6H,1-3,7-11,19H2.
What are the key properties of 1-[1-(aminomethyl)cyclohexyl]-3-(2,3-difluorophenyl)propan-2-one?
1-[1-(aminomethyl)cyclohexyl]-3-(2,3-difluorophenyl)propan-2-one has a molecular weight of 281.35 g/mol, XLogP of 3.38, 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-(2,3-difluorophenyl)propan-2-one is sourced from PubChem (CID 116614499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).