1-[[2-(3,4-difluorophenyl)acetyl]-methylamino]cyclohexane-1-carboxylic acid

C16H19F2NO3 — CID 120539989

IUPAC1-[[2-(3,4-difluorophenyl)acetyl]-methylamino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)Cc1ccc(F)c(F)c1)C1(C(=O)O)CCCCC1
InChIInChI=1S/C16H19F2NO3/c1-19(16(15(21)22)7-3-2-4-8-16)14(20)10-11-5-6-12(17)13(18)9-11/h5-6,9H,2-4,7-8,10H2,1H3,(H,21,22)
InChIKeyOKXUWLUAFIHSFZ-UHFFFAOYSA-N
MW311.33 g/mol
LogP2.75
Rot. Bonds4

About 1-[[2-(3,4-difluorophenyl)acetyl]-methylamino]cyclohexane-1-carboxylic acid

1-[[2-(3,4-difluorophenyl)acetyl]-methylamino]cyclohexane-1-carboxylic acid (PubChem CID 120539989) has the molecular formula C16H19F2NO3 and a molecular weight of 311.33 g/mol. Its IUPAC name is 1-[[2-(3,4-difluorophenyl)acetyl]-methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(3,4-difluorophenyl)acetyl]-methylamino]cyclohexane-1-carboxylic acid
PubChem CID120539989
Molecular FormulaC16H19F2NO3
Molecular Weight311.33 g/mol
Exact Mass311.13
IUPAC Name1-[[2-(3,4-difluorophenyl)acetyl]-methylamino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)Cc1ccc(F)c(F)c1)C1(C(=O)O)CCCCC1
InChIInChI=1S/C16H19F2NO3/c1-19(16(15(21)22)7-3-2-4-8-16)14(20)10-11-5-6-12(17)13(18)9-11/h5-6,9H,2-4,7-8,10H2,1H3,(H,21,22)
InChIKeyOKXUWLUAFIHSFZ-UHFFFAOYSA-N
XLogP2.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[2-(4-hydroxyphenyl)acetyl]-methylamino]cyclohexane-1-carboxylic acid
CID 120540141
2-(3,4-difluorophenyl)-1-[1-(dimethylamino)cyclopentyl]ethanone
CID 82920793
2-(3,4-difluorophenyl)-N-[(1R,2R)-2-(dimethylamino)cyclohexyl]-N-methylacetamide
CID 165362286
1-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid
CID 120540458
2-(3-bromo-4-fluorophenyl)-1-[1-(dimethylamino)cycloheptyl]ethanone
CID 79063369
1-[[2-(2,5-dimethoxyphenyl)acetyl]-methylamino]cyclohexane-1-carboxylic acid
CID 120690006
1-[[2-(4-fluorophenoxy)acetyl]-methylamino]cyclohexane-1-carboxylic acid
CID 120540025
N-[2-(azetidin-1-yl)cyclononyl]-2-(3,4-difluorophenyl)-N-methylacetamide
CID 21328090
1-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid
CID 120540371
2-(2,5-difluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanone
CID 79066487
1-[(3-fluoro-4-methylbenzoyl)-methylamino]cyclohexane-1-carboxylic acid
CID 120539250
1-[methyl-(2-phenylmethoxyacetyl)amino]cyclohexane-1-carboxylic acid
CID 120540070

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3,4-difluorophenyl)acetyl]-methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[2-(3,4-difluorophenyl)acetyl]-methylamino]cyclohexane-1-carboxylic acid (CID 120539989) is 1-[[2-(3,4-difluorophenyl)acetyl]-methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(3,4-difluorophenyl)acetyl]-methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(3,4-difluorophenyl)acetyl]-methylamino]cyclohexane-1-carboxylic acid is CN(C(=O)Cc1ccc(F)c(F)c1)C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[2-(3,4-difluorophenyl)acetyl]-methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is OKXUWLUAFIHSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO3/c1-19(16(15(21)22)7-3-2-4-8-16)14(20)10-11-5-6-12(17)13(18)9-11/h5-6,9H,2-4,7-8,10H2,1H3,(H,21,22).
What are the key properties of 1-[[2-(3,4-difluorophenyl)acetyl]-methylamino]cyclohexane-1-carboxylic acid?
1-[[2-(3,4-difluorophenyl)acetyl]-methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 311.33 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3,4-difluorophenyl)acetyl]-methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120539989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).