2,4-difluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid

C12H14F2N2O3 — CID 61183363

IUPAC2,4-difluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid
SMILESCC(C)N(C)C(=O)Nc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C12H14F2N2O3/c1-6(2)16(3)12(19)15-10-4-7(11(17)18)8(13)5-9(10)14/h4-6H,1-3H3,(H,15,19)(H,17,18)
InChIKeyPKULFQKJZPTRCO-UHFFFAOYSA-N
MW272.25 g/mol
LogP2.54
Rot. Bonds3

About 2,4-difluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid

2,4-difluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid (PubChem CID 61183363) has the molecular formula C12H14F2N2O3 and a molecular weight of 272.25 g/mol. Its IUPAC name is 2,4-difluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name2,4-difluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid
PubChem CID61183363
Molecular FormulaC12H14F2N2O3
Molecular Weight272.25 g/mol
Exact Mass272.10
IUPAC Name2,4-difluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid
SMILESCC(C)N(C)C(=O)Nc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C12H14F2N2O3/c1-6(2)16(3)12(19)15-10-4-7(11(17)18)8(13)5-9(10)14/h4-6H,1-3H3,(H,15,19)(H,17,18)
InChIKeyPKULFQKJZPTRCO-UHFFFAOYSA-N
XLogP2.54
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2,4-difluorobenzoic acid
CID 63228759
2-fluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 61183194
2,4-difluoro-5-[[methyl(propan-2-yl)sulfamoyl]amino]benzoic acid
CID 61455459
5-[(2,2-difluoroacetyl)amino]-2,4-difluorobenzoic acid
CID 103513190
2,4-difluoro-5-(1-methylsulfonylpropan-2-ylamino)benzoic acid
CID 64629535
2,4-difluoro-5-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid
CID 61425390
2-[methyl-[(2,4,5-trifluorophenyl)carbamoyl]amino]butanoic acid
CID 62809713
2,4-difluoro-5-(2-methylbutylcarbamoylamino)benzoic acid
CID 62693985
5-[(2-bromoacetyl)amino]-2,4-difluorobenzoic acid
CID 63679678
5-(ethylamino)-2,4-difluorobenzoic acid
CID 43737186
5-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-2,4-difluorobenzoic acid
CID 62635151
5-[[butan-2-yl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 61196807

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid?
The IUPAC name of 2,4-difluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid (CID 61183363) is 2,4-difluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 2,4-difluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 2,4-difluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid is CC(C)N(C)C(=O)Nc1cc(C(=O)O)c(F)cc1F.
What is the InChIKey of 2,4-difluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid?
The InChIKey is PKULFQKJZPTRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O3/c1-6(2)16(3)12(19)15-10-4-7(11(17)18)8(13)5-9(10)14/h4-6H,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 2,4-difluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid?
2,4-difluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid has a molecular weight of 272.25 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 61183363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).