3-fluoro-4-[(2-methylphenyl)carbamoylamino]benzoic acid

C15H13FN2O3 — CID 63189842

IUPAC3-fluoro-4-[(2-methylphenyl)carbamoylamino]benzoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C15H13FN2O3/c1-9-4-2-3-5-12(9)17-15(21)18-13-7-6-10(14(19)20)8-11(13)16/h2-8H,1H3,(H,19,20)(H2,17,18,21)
InChIKeyZSYUYYUSCYWUCZ-UHFFFAOYSA-N
MW288.28 g/mol
LogP3.48
Rot. Bonds3

About 3-fluoro-4-[(2-methylphenyl)carbamoylamino]benzoic acid

3-fluoro-4-[(2-methylphenyl)carbamoylamino]benzoic acid (PubChem CID 63189842) has the molecular formula C15H13FN2O3 and a molecular weight of 288.28 g/mol. Its IUPAC name is 3-fluoro-4-[(2-methylphenyl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[(2-methylphenyl)carbamoylamino]benzoic acid
PubChem CID63189842
Molecular FormulaC15H13FN2O3
Molecular Weight288.28 g/mol
Exact Mass288.09
IUPAC Name3-fluoro-4-[(2-methylphenyl)carbamoylamino]benzoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C15H13FN2O3/c1-9-4-2-3-5-12(9)17-15(21)18-13-7-6-10(14(19)20)8-11(13)16/h2-8H,1H3,(H,19,20)(H2,17,18,21)
InChIKeyZSYUYYUSCYWUCZ-UHFFFAOYSA-N
XLogP3.48
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2,4-difluorophenyl)carbamoylamino]-4-methylbenzoic acid
CID 1297024
3-fluoro-4-(2-methylprop-2-enoylamino)benzoic acid
CID 170783845
4-[(4-bromophenyl)carbamoylamino]-3-fluorobenzoic acid
CID 63190194
1-(4-chloro-2-methylphenyl)-3-(2-methylphenyl)urea
CID 108894172
4-[(3,5-dimethylbenzoyl)amino]-3-fluorobenzoic acid
CID 63189775
3-fluoro-4-[(2-phenylacetyl)amino]benzoic acid
CID 63190262
3-fluoro-4-(2-methylpropylcarbamoylamino)benzoic acid
CID 63190192
4-(2-ethyl-6-methylanilino)-3-fluorobenzoic acid
CID 82306613
3-fluoro-4-[(2-hydroxybenzoyl)amino]benzoic acid
CID 63190129
4-[(2,5-dimethylbenzoyl)amino]-3-fluorobenzoic acid
CID 63189869
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylphenyl)urea
CID 108894207
1-(2,4-difluorophenyl)-3-(4-fluoro-2-methylphenyl)urea
CID 17263659

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2-methylphenyl)carbamoylamino]benzoic acid?
The IUPAC name of 3-fluoro-4-[(2-methylphenyl)carbamoylamino]benzoic acid (CID 63189842) is 3-fluoro-4-[(2-methylphenyl)carbamoylamino]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[(2-methylphenyl)carbamoylamino]benzoic acid?
The canonical SMILES for 3-fluoro-4-[(2-methylphenyl)carbamoylamino]benzoic acid is Cc1ccccc1NC(=O)Nc1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-[(2-methylphenyl)carbamoylamino]benzoic acid?
The InChIKey is ZSYUYYUSCYWUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O3/c1-9-4-2-3-5-12(9)17-15(21)18-13-7-6-10(14(19)20)8-11(13)16/h2-8H,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 3-fluoro-4-[(2-methylphenyl)carbamoylamino]benzoic acid?
3-fluoro-4-[(2-methylphenyl)carbamoylamino]benzoic acid has a molecular weight of 288.28 g/mol, XLogP of 3.48, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2-methylphenyl)carbamoylamino]benzoic acid is sourced from PubChem (CID 63189842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).