4-chloro-5-(2,3-dimethylbutanoyl)-2-fluorobenzoic acid

C13H14ClFO3 — CID 139689216

IUPAC4-chloro-5-(2,3-dimethylbutanoyl)-2-fluorobenzoic acid
SMILESCC(C)C(C)C(=O)c1cc(C(=O)O)c(F)cc1Cl
InChIInChI=1S/C13H14ClFO3/c1-6(2)7(3)12(16)8-4-9(13(17)18)11(15)5-10(8)14/h4-7H,1-3H3,(H,17,18)
InChIKeyJHYBWSWSWOGCPI-UHFFFAOYSA-N
MW272.70 g/mol
LogP3.65
Rot. Bonds4

About 4-chloro-5-(2,3-dimethylbutanoyl)-2-fluorobenzoic acid

4-chloro-5-(2,3-dimethylbutanoyl)-2-fluorobenzoic acid (PubChem CID 139689216) has the molecular formula C13H14ClFO3 and a molecular weight of 272.70 g/mol. Its IUPAC name is 4-chloro-5-(2,3-dimethylbutanoyl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-chloro-5-(2,3-dimethylbutanoyl)-2-fluorobenzoic acid
PubChem CID139689216
Molecular FormulaC13H14ClFO3
Molecular Weight272.70 g/mol
Exact Mass272.06
IUPAC Name4-chloro-5-(2,3-dimethylbutanoyl)-2-fluorobenzoic acid
SMILESCC(C)C(C)C(=O)c1cc(C(=O)O)c(F)cc1Cl
InChIInChI=1S/C13H14ClFO3/c1-6(2)7(3)12(16)8-4-9(13(17)18)11(15)5-10(8)14/h4-7H,1-3H3,(H,17,18)
InChIKeyJHYBWSWSWOGCPI-UHFFFAOYSA-N
XLogP3.65
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.70
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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1-(2-chloro-5-fluorophenyl)-2-methylpropan-1-one
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4-(2,4-difluorophenyl)-2,3-dimethyl-4-oxobutanoic acid
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3-amino-1-(2-chloro-5-fluorophenyl)-2-methyl-3-phenylpropan-1-one
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2-[(2-chloro-4,5-difluorobenzoyl)-methylamino]propanoic acid
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2-chloro-4-fluorobenzoic acid;2-chloro-5-fluorobenzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(2,3-dimethylbutanoyl)-2-fluorobenzoic acid?
The IUPAC name of 4-chloro-5-(2,3-dimethylbutanoyl)-2-fluorobenzoic acid (CID 139689216) is 4-chloro-5-(2,3-dimethylbutanoyl)-2-fluorobenzoic acid.
What is the SMILES notation for 4-chloro-5-(2,3-dimethylbutanoyl)-2-fluorobenzoic acid?
The canonical SMILES for 4-chloro-5-(2,3-dimethylbutanoyl)-2-fluorobenzoic acid is CC(C)C(C)C(=O)c1cc(C(=O)O)c(F)cc1Cl.
What is the InChIKey of 4-chloro-5-(2,3-dimethylbutanoyl)-2-fluorobenzoic acid?
The InChIKey is JHYBWSWSWOGCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFO3/c1-6(2)7(3)12(16)8-4-9(13(17)18)11(15)5-10(8)14/h4-7H,1-3H3,(H,17,18).
What are the key properties of 4-chloro-5-(2,3-dimethylbutanoyl)-2-fluorobenzoic acid?
4-chloro-5-(2,3-dimethylbutanoyl)-2-fluorobenzoic acid has a molecular weight of 272.70 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(2,3-dimethylbutanoyl)-2-fluorobenzoic acid is sourced from PubChem (CID 139689216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).