4-[(3,5-difluorobenzoyl)amino]butanoic acid

C11H11F2NO3 — CID 16769702

IUPAC4-[(3,5-difluorobenzoyl)amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C11H11F2NO3/c12-8-4-7(5-9(13)6-8)11(17)14-3-1-2-10(15)16/h4-6H,1-3H2,(H,14,17)(H,15,16)
InChIKeyGVMBPKHAISCSRU-UHFFFAOYSA-N
MW243.21 g/mol
LogP1.56
Rot. Bonds5

About 4-[(3,5-difluorobenzoyl)amino]butanoic acid

4-[(3,5-difluorobenzoyl)amino]butanoic acid (PubChem CID 16769702) has the molecular formula C11H11F2NO3 and a molecular weight of 243.21 g/mol. Its IUPAC name is 4-[(3,5-difluorobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(3,5-difluorobenzoyl)amino]butanoic acid
PubChem CID16769702
Molecular FormulaC11H11F2NO3
Molecular Weight243.21 g/mol
Exact Mass243.07
IUPAC Name4-[(3,5-difluorobenzoyl)amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C11H11F2NO3/c12-8-4-7(5-9(13)6-8)11(17)14-3-1-2-10(15)16/h4-6H,1-3H2,(H,14,17)(H,15,16)
InChIKeyGVMBPKHAISCSRU-UHFFFAOYSA-N
XLogP1.56
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[[3,5-bis(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid
CID 71378278
3,5-difluoro-N-[3-(methylamino)propyl]benzamide
CID 43600831
4-(3,5-difluoroanilino)butanoic acid
CID 18072381
4-[(4-fluoro-2-hydroxybenzoyl)amino]butanoic acid
CID 107013327
4-(3-carboxypropylcarbamoyl)benzoic acid
CID 119112063
3,5-difluoro-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 62658425
2-[[2-[(3,5-difluorobenzoyl)amino]acetyl]amino]acetic acid
CID 43387598
4-[(2-fluoro-6-hydroxybenzoyl)amino]butanoic acid
CID 107013328
5-[(3,4-dihydroxybenzoyl)amino]pentanoic acid
CID 107728107
4-[(3,5-difluorobenzoyl)amino]-2-methylbutanoic acid
CID 80538601
4-[(2-fluoro-5-methylbenzoyl)amino]butanoic acid
CID 62514075
6-[(3-fluoro-4-methylbenzoyl)amino]hexanoic acid
CID 16787400

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-difluorobenzoyl)amino]butanoic acid?
The IUPAC name of 4-[(3,5-difluorobenzoyl)amino]butanoic acid (CID 16769702) is 4-[(3,5-difluorobenzoyl)amino]butanoic acid.
What is the SMILES notation for 4-[(3,5-difluorobenzoyl)amino]butanoic acid?
The canonical SMILES for 4-[(3,5-difluorobenzoyl)amino]butanoic acid is O=C(O)CCCNC(=O)c1cc(F)cc(F)c1.
What is the InChIKey of 4-[(3,5-difluorobenzoyl)amino]butanoic acid?
The InChIKey is GVMBPKHAISCSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO3/c12-8-4-7(5-9(13)6-8)11(17)14-3-1-2-10(15)16/h4-6H,1-3H2,(H,14,17)(H,15,16).
What are the key properties of 4-[(3,5-difluorobenzoyl)amino]butanoic acid?
4-[(3,5-difluorobenzoyl)amino]butanoic acid has a molecular weight of 243.21 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-difluorobenzoyl)amino]butanoic acid is sourced from PubChem (CID 16769702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).