2-fluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid

C12H15FN2O3 — CID 61183194

IUPAC2-fluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid
SMILESCC(C)N(C)C(=O)Nc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C12H15FN2O3/c1-7(2)15(3)12(18)14-8-4-5-10(13)9(6-8)11(16)17/h4-7H,1-3H3,(H,14,18)(H,16,17)
InChIKeyNYYLXOBCJBQAMZ-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.40
Rot. Bonds3

About 2-fluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid

2-fluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid (PubChem CID 61183194) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 2-fluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid
PubChem CID61183194
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name2-fluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid
SMILESCC(C)N(C)C(=O)Nc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C12H15FN2O3/c1-7(2)15(3)12(18)14-8-4-5-10(13)9(6-8)11(16)17/h4-7H,1-3H3,(H,14,18)(H,16,17)
InChIKeyNYYLXOBCJBQAMZ-UHFFFAOYSA-N
XLogP2.40
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-[[butan-2-yl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 61196807
5-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 61201200
2-fluoro-5-[[2-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid
CID 55061089
2-fluoro-5-[[propan-2-yl(propyl)carbamoyl]amino]benzoic acid
CID 61193998
2,4-difluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 61183363
5-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-2-fluorobenzoic acid
CID 61198437
5-[(4-amino-2-methylbutanoyl)amino]-2-fluorobenzoic acid
CID 80542603
2-fluoro-5-(2-methylpropoxycarbonylamino)benzoic acid
CID 60827611
2-chloro-4-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]benzoic acid
CID 61399223
5-[(2-bromo-2-methylpropanoyl)amino]-2-fluorobenzoic acid
CID 114327952
4-[[ethyl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 107793055
2-bromo-5-[[butan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 113281206

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid?
The IUPAC name of 2-fluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid (CID 61183194) is 2-fluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 2-fluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid is CC(C)N(C)C(=O)Nc1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 2-fluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid?
The InChIKey is NYYLXOBCJBQAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-7(2)15(3)12(18)14-8-4-5-10(13)9(6-8)11(16)17/h4-7H,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 2-fluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid?
2-fluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid has a molecular weight of 254.26 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 61183194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).