2-chloro-3-(2,2-dimethylpropanoylamino)-5-fluoro-4-methylbenzoic acid

C13H15ClFNO3 — CID 88546378

IUPAC2-chloro-3-(2,2-dimethylpropanoylamino)-5-fluoro-4-methylbenzoic acid
SMILESCc1c(F)cc(C(=O)O)c(Cl)c1NC(=O)C(C)(C)C
InChIInChI=1S/C13H15ClFNO3/c1-6-8(15)5-7(11(17)18)9(14)10(6)16-12(19)13(2,3)4/h5H,1-4H3,(H,16,19)(H,17,18)
InChIKeyGEHQSSGBUGNCGA-UHFFFAOYSA-N
MW287.72 g/mol
LogP3.47
Rot. Bonds2

About 2-chloro-3-(2,2-dimethylpropanoylamino)-5-fluoro-4-methylbenzoic acid

2-chloro-3-(2,2-dimethylpropanoylamino)-5-fluoro-4-methylbenzoic acid (PubChem CID 88546378) has the molecular formula C13H15ClFNO3 and a molecular weight of 287.72 g/mol. Its IUPAC name is 2-chloro-3-(2,2-dimethylpropanoylamino)-5-fluoro-4-methylbenzoic acid.

Molecular Properties

Compound Name2-chloro-3-(2,2-dimethylpropanoylamino)-5-fluoro-4-methylbenzoic acid
PubChem CID88546378
Molecular FormulaC13H15ClFNO3
Molecular Weight287.72 g/mol
Exact Mass287.07
IUPAC Name2-chloro-3-(2,2-dimethylpropanoylamino)-5-fluoro-4-methylbenzoic acid
SMILESCc1c(F)cc(C(=O)O)c(Cl)c1NC(=O)C(C)(C)C
InChIInChI=1S/C13H15ClFNO3/c1-6-8(15)5-7(11(17)18)9(14)10(6)16-12(19)13(2,3)4/h5H,1-4H3,(H,16,19)(H,17,18)
InChIKeyGEHQSSGBUGNCGA-UHFFFAOYSA-N
XLogP3.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-2,5-difluoro-4-methylbenzoic acid
CID 170274339
2-chloro-5-fluoro-3-methylbenzoic acid
CID 53430534
2,4,5-trifluoro-3-methylbenzoic acid
CID 11805514
5-(tert-butylsulfamoyl)-2-chloro-3-fluorobenzoic acid
CID 81461252
N-(2-bromo-6-chloro-4-fluorophenyl)-2,2-dimethylpropanamide
CID 107612461
5-fluoro-2-hydroxy-3,4-dimethylbenzoic acid
CID 142521933
2-(2,2-dimethylpropanoylamino)-3-phenylbenzoic acid
CID 84820712
N-[6-chloro-2-methyl-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 11140927
2-(2,2-dimethylbutanoylamino)-4,5-difluorobenzoic acid
CID 62867491
5-(2,2-dimethylpropanoylamino)-2-methylbenzoic acid
CID 63652956
4-chloro-5,6-dimethylbenzene-1,3-dicarboxylic acid
CID 174519549
3,5-dichloro-2-[[2-methyl-2-(methylamino)propanoyl]amino]benzoic acid
CID 55122374

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(2,2-dimethylpropanoylamino)-5-fluoro-4-methylbenzoic acid?
The IUPAC name of 2-chloro-3-(2,2-dimethylpropanoylamino)-5-fluoro-4-methylbenzoic acid (CID 88546378) is 2-chloro-3-(2,2-dimethylpropanoylamino)-5-fluoro-4-methylbenzoic acid.
What is the SMILES notation for 2-chloro-3-(2,2-dimethylpropanoylamino)-5-fluoro-4-methylbenzoic acid?
The canonical SMILES for 2-chloro-3-(2,2-dimethylpropanoylamino)-5-fluoro-4-methylbenzoic acid is Cc1c(F)cc(C(=O)O)c(Cl)c1NC(=O)C(C)(C)C.
What is the InChIKey of 2-chloro-3-(2,2-dimethylpropanoylamino)-5-fluoro-4-methylbenzoic acid?
The InChIKey is GEHQSSGBUGNCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO3/c1-6-8(15)5-7(11(17)18)9(14)10(6)16-12(19)13(2,3)4/h5H,1-4H3,(H,16,19)(H,17,18).
What are the key properties of 2-chloro-3-(2,2-dimethylpropanoylamino)-5-fluoro-4-methylbenzoic acid?
2-chloro-3-(2,2-dimethylpropanoylamino)-5-fluoro-4-methylbenzoic acid has a molecular weight of 287.72 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(2,2-dimethylpropanoylamino)-5-fluoro-4-methylbenzoic acid is sourced from PubChem (CID 88546378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).