1-[[(3,5-difluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid

C15H17F2NO3 — CID 115435644

IUPAC1-[[(3,5-difluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCCC1)c1cc(F)cc(F)c1
InChIInChI=1S/C15H17F2NO3/c16-11-6-10(7-12(17)8-11)13(19)18-9-15(14(20)21)4-2-1-3-5-15/h6-8H,1-5,9H2,(H,18,19)(H,20,21)
InChIKeyGYQQPWWZTIHSOF-UHFFFAOYSA-N
MW297.30 g/mol
LogP2.73
Rot. Bonds4

About 1-[[(3,5-difluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid

1-[[(3,5-difluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 115435644) has the molecular formula C15H17F2NO3 and a molecular weight of 297.30 g/mol. Its IUPAC name is 1-[[(3,5-difluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(3,5-difluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID115435644
Molecular FormulaC15H17F2NO3
Molecular Weight297.30 g/mol
Exact Mass297.12
IUPAC Name1-[[(3,5-difluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCCC1)c1cc(F)cc(F)c1
InChIInChI=1S/C15H17F2NO3/c16-11-6-10(7-12(17)8-11)13(19)18-9-15(14(20)21)4-2-1-3-5-15/h6-8H,1-5,9H2,(H,18,19)(H,20,21)
InChIKeyGYQQPWWZTIHSOF-UHFFFAOYSA-N
XLogP2.73
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-difluoro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]benzamide
CID 115701272
N-[(1-aminocyclohexyl)methyl]-3,5-difluorobenzamide
CID 119404038
1-[[(2-bromo-5-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115435855
1-[[[2-[(3-fluorobenzoyl)amino]acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120545034
1-[[(3-fluoro-4-methylbenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81368916
1-[[(3,5-dibromobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 107971653
1-[[(3,4-dihydroxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 107728192
1-[[(3-bromo-4-fluorobenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 103791307
1-[[(2-fluoropyridine-4-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 114037106
1-[[(3-hydroxybenzoyl)amino]methyl]cycloheptane-1-carboxylic acid
CID 115443395
1-[[(5-bromo-2-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115435679
1-[[(5-fluoro-3-methyl-2-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120544465

Frequently Asked Questions

What is the IUPAC name of 1-[[(3,5-difluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(3,5-difluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 115435644) is 1-[[(3,5-difluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(3,5-difluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(3,5-difluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid is O=C(NCC1(C(=O)O)CCCCC1)c1cc(F)cc(F)c1.
What is the InChIKey of 1-[[(3,5-difluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is GYQQPWWZTIHSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO3/c16-11-6-10(7-12(17)8-11)13(19)18-9-15(14(20)21)4-2-1-3-5-15/h6-8H,1-5,9H2,(H,18,19)(H,20,21).
What are the key properties of 1-[[(3,5-difluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
1-[[(3,5-difluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 297.30 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3,5-difluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115435644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).