5-(4-chlorobutanoylamino)-2,4-difluorobenzoic acid

C11H10ClF2NO3 — CID 55203672

IUPAC5-(4-chlorobutanoylamino)-2,4-difluorobenzoic acid
SMILESO=C(CCCCl)Nc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C11H10ClF2NO3/c12-3-1-2-10(16)15-9-4-6(11(17)18)7(13)5-8(9)14/h4-5H,1-3H2,(H,15,16)(H,17,18)
InChIKeyCWCSCJPJRJDUQG-UHFFFAOYSA-N
MW277.65 g/mol
LogP2.62
Rot. Bonds5

About 5-(4-chlorobutanoylamino)-2,4-difluorobenzoic acid

5-(4-chlorobutanoylamino)-2,4-difluorobenzoic acid (PubChem CID 55203672) has the molecular formula C11H10ClF2NO3 and a molecular weight of 277.65 g/mol. Its IUPAC name is 5-(4-chlorobutanoylamino)-2,4-difluorobenzoic acid.

Molecular Properties

Compound Name5-(4-chlorobutanoylamino)-2,4-difluorobenzoic acid
PubChem CID55203672
Molecular FormulaC11H10ClF2NO3
Molecular Weight277.65 g/mol
Exact Mass277.03
IUPAC Name5-(4-chlorobutanoylamino)-2,4-difluorobenzoic acid
SMILESO=C(CCCCl)Nc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C11H10ClF2NO3/c12-3-1-2-10(16)15-9-4-6(11(17)18)7(13)5-8(9)14/h4-5H,1-3H2,(H,15,16)(H,17,18)
InChIKeyCWCSCJPJRJDUQG-UHFFFAOYSA-N
XLogP2.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.65
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-(4-aminobutanoylamino)-2,4-difluorobenzoic acid
CID 43696525
5-(6-aminohexanoylamino)-2,4-difluorobenzoic acid
CID 43696510
2,4-difluoro-5-(4-methoxybutanoylamino)benzoic acid
CID 112729277
5-[(2-bromoacetyl)amino]-2,4-difluorobenzoic acid
CID 63679678
3-(4-chlorobutanoylamino)-4-fluorobenzoic acid
CID 63307746
N-(5-bromo-2,4-difluorophenyl)-5-chloropentanamide
CID 102853254
4-chloro-N-(2,4-difluoro-5-nitrophenyl)butanamide
CID 55203675
5-(5-carbamoyl-2,4-difluoroanilino)-5-oxopentanoic acid
CID 60942030
4-(5-carbamoyl-2,4-difluoroanilino)-4-oxobutanoic acid
CID 54868061
5-chloro-N-(2,5-difluorophenyl)pentanamide
CID 28971528
5-[[2-(2-aminoethoxy)acetyl]amino]-2,4-difluorobenzoic acid
CID 79472946
5-(2-chloroethylsulfonylamino)-2,4-difluorobenzoic acid
CID 107651242

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorobutanoylamino)-2,4-difluorobenzoic acid?
The IUPAC name of 5-(4-chlorobutanoylamino)-2,4-difluorobenzoic acid (CID 55203672) is 5-(4-chlorobutanoylamino)-2,4-difluorobenzoic acid.
What is the SMILES notation for 5-(4-chlorobutanoylamino)-2,4-difluorobenzoic acid?
The canonical SMILES for 5-(4-chlorobutanoylamino)-2,4-difluorobenzoic acid is O=C(CCCCl)Nc1cc(C(=O)O)c(F)cc1F.
What is the InChIKey of 5-(4-chlorobutanoylamino)-2,4-difluorobenzoic acid?
The InChIKey is CWCSCJPJRJDUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF2NO3/c12-3-1-2-10(16)15-9-4-6(11(17)18)7(13)5-8(9)14/h4-5H,1-3H2,(H,15,16)(H,17,18).
What are the key properties of 5-(4-chlorobutanoylamino)-2,4-difluorobenzoic acid?
5-(4-chlorobutanoylamino)-2,4-difluorobenzoic acid has a molecular weight of 277.65 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobutanoylamino)-2,4-difluorobenzoic acid is sourced from PubChem (CID 55203672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).