3-fluoro-2-[(3-methylcyclohexyl)carbamoylamino]benzoic acid

C15H19FN2O3 — CID 81498841

IUPAC3-fluoro-2-[(3-methylcyclohexyl)carbamoylamino]benzoic acid
SMILESCC1CCCC(NC(=O)Nc2c(F)cccc2C(=O)O)C1
InChIInChI=1S/C15H19FN2O3/c1-9-4-2-5-10(8-9)17-15(21)18-13-11(14(19)20)6-3-7-12(13)16/h3,6-7,9-10H,2,4-5,8H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyJHUFNTLZPRKDSW-UHFFFAOYSA-N
MW294.33 g/mol
LogP3.22
Rot. Bonds3

About 3-fluoro-2-[(3-methylcyclohexyl)carbamoylamino]benzoic acid

3-fluoro-2-[(3-methylcyclohexyl)carbamoylamino]benzoic acid (PubChem CID 81498841) has the molecular formula C15H19FN2O3 and a molecular weight of 294.33 g/mol. Its IUPAC name is 3-fluoro-2-[(3-methylcyclohexyl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-[(3-methylcyclohexyl)carbamoylamino]benzoic acid
PubChem CID81498841
Molecular FormulaC15H19FN2O3
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Name3-fluoro-2-[(3-methylcyclohexyl)carbamoylamino]benzoic acid
SMILESCC1CCCC(NC(=O)Nc2c(F)cccc2C(=O)O)C1
InChIInChI=1S/C15H19FN2O3/c1-9-4-2-5-10(8-9)17-15(21)18-13-11(14(19)20)6-3-7-12(13)16/h3,6-7,9-10H,2,4-5,8H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyJHUFNTLZPRKDSW-UHFFFAOYSA-N
XLogP3.22
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclobutyl-3-(2-fluoro-6-methylphenyl)urea
CID 104721687
2-fluoro-N-[(1R,3S)-3-methylcyclohexyl]benzamide
CID 41097249
2-fluoro-N-[(1R,3R)-3-methylcyclohexyl]benzamide
CID 41097250
2-(ethylamino)-3-fluoro-N-(3-methylcyclohexyl)benzamide
CID 62661165
1-[(1R,3R)-3-methylcyclohexyl]-3-phenylurea
CID 41098100
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-fluorobenzoic acid
CID 81499172
1-cycloheptyl-3-(2,6-difluorophenyl)urea
CID 47132653
3-fluoro-2-[(2-oxopiperidin-3-yl)carbamoylamino]benzoic acid
CID 81498086
2-fluoro-6-hydroxy-N-(3-methylcyclohexyl)benzamide
CID 104916812
3-methyl-2-[(4-methylcyclohexyl)carbamoylamino]benzoic acid
CID 61184202
1-(4-chlorophenyl)-3-(3-methylcyclohexyl)urea
CID 3710204
1-N,2-N,3-N-tris(3-methylcyclohexyl)benzene-1,2,3-tricarboxamide
CID 141437065

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[(3-methylcyclohexyl)carbamoylamino]benzoic acid?
The IUPAC name of 3-fluoro-2-[(3-methylcyclohexyl)carbamoylamino]benzoic acid (CID 81498841) is 3-fluoro-2-[(3-methylcyclohexyl)carbamoylamino]benzoic acid.
What is the SMILES notation for 3-fluoro-2-[(3-methylcyclohexyl)carbamoylamino]benzoic acid?
The canonical SMILES for 3-fluoro-2-[(3-methylcyclohexyl)carbamoylamino]benzoic acid is CC1CCCC(NC(=O)Nc2c(F)cccc2C(=O)O)C1.
What is the InChIKey of 3-fluoro-2-[(3-methylcyclohexyl)carbamoylamino]benzoic acid?
The InChIKey is JHUFNTLZPRKDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O3/c1-9-4-2-5-10(8-9)17-15(21)18-13-11(14(19)20)6-3-7-12(13)16/h3,6-7,9-10H,2,4-5,8H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 3-fluoro-2-[(3-methylcyclohexyl)carbamoylamino]benzoic acid?
3-fluoro-2-[(3-methylcyclohexyl)carbamoylamino]benzoic acid has a molecular weight of 294.33 g/mol, XLogP of 3.22, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[(3-methylcyclohexyl)carbamoylamino]benzoic acid is sourced from PubChem (CID 81498841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).