1-[[(2-chloro-3-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid

C15H17ClFNO3 — CID 115435717

IUPAC1-[[(2-chloro-3-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCCC1)c1cccc(F)c1Cl
InChIInChI=1S/C15H17ClFNO3/c16-12-10(5-4-6-11(12)17)13(19)18-9-15(14(20)21)7-2-1-3-8-15/h4-6H,1-3,7-9H2,(H,18,19)(H,20,21)
InChIKeyQKISOGPXHSESAE-UHFFFAOYSA-N
MW313.76 g/mol
LogP3.24
Rot. Bonds4

About 1-[[(2-chloro-3-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid

1-[[(2-chloro-3-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 115435717) has the molecular formula C15H17ClFNO3 and a molecular weight of 313.76 g/mol. Its IUPAC name is 1-[[(2-chloro-3-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2-chloro-3-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID115435717
Molecular FormulaC15H17ClFNO3
Molecular Weight313.76 g/mol
Exact Mass313.09
IUPAC Name1-[[(2-chloro-3-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCCC1)c1cccc(F)c1Cl
InChIInChI=1S/C15H17ClFNO3/c16-12-10(5-4-6-11(12)17)13(19)18-9-15(14(20)21)7-2-1-3-8-15/h4-6H,1-3,7-9H2,(H,18,19)(H,20,21)
InChIKeyQKISOGPXHSESAE-UHFFFAOYSA-N
XLogP3.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[(2-fluoro-6-hydroxybenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 107013778
2-chloro-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-fluorobenzamide
CID 115456051
1-[[(2-fluoro-3-methylbenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445182
1-[[(2,5-dichlorobenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81369097
1-[[(5-bromo-2-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115435679
1-[[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 122108599
1-[[(2-ethylbenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 115432966
1-[[(3,5-difluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115435644
1-[[[2-(difluoromethoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544682
4-[[(2-bromo-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438483
1-[[[2-(trifluoromethoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120543771
2-chloro-N-(cyclooctylmethyl)-3-fluorobenzamide
CID 173284973

Frequently Asked Questions

What is the IUPAC name of 1-[[(2-chloro-3-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(2-chloro-3-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 115435717) is 1-[[(2-chloro-3-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2-chloro-3-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(2-chloro-3-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid is O=C(NCC1(C(=O)O)CCCCC1)c1cccc(F)c1Cl.
What is the InChIKey of 1-[[(2-chloro-3-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is QKISOGPXHSESAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFNO3/c16-12-10(5-4-6-11(12)17)13(19)18-9-15(14(20)21)7-2-1-3-8-15/h4-6H,1-3,7-9H2,(H,18,19)(H,20,21).
What are the key properties of 1-[[(2-chloro-3-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
1-[[(2-chloro-3-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 313.76 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-chloro-3-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115435717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).