4-[[5-(difluoromethoxy)-2-fluorobenzoyl]-methylamino]butanoic acid

C13H14F3NO4 — CID 166253285

IUPAC4-[[5-(difluoromethoxy)-2-fluorobenzoyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)c1cc(OC(F)F)ccc1F
InChIInChI=1S/C13H14F3NO4/c1-17(6-2-3-11(18)19)12(20)9-7-8(21-13(15)16)4-5-10(9)14/h4-5,7,13H,2-3,6H2,1H3,(H,18,19)
InChIKeySARXJOYRHNALHK-UHFFFAOYSA-N
MW305.25 g/mol
LogP2.36
Rot. Bonds7

About 4-[[5-(difluoromethoxy)-2-fluorobenzoyl]-methylamino]butanoic acid

4-[[5-(difluoromethoxy)-2-fluorobenzoyl]-methylamino]butanoic acid (PubChem CID 166253285) has the molecular formula C13H14F3NO4 and a molecular weight of 305.25 g/mol. Its IUPAC name is 4-[[5-(difluoromethoxy)-2-fluorobenzoyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[5-(difluoromethoxy)-2-fluorobenzoyl]-methylamino]butanoic acid
PubChem CID166253285
Molecular FormulaC13H14F3NO4
Molecular Weight305.25 g/mol
Exact Mass305.09
IUPAC Name4-[[5-(difluoromethoxy)-2-fluorobenzoyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)c1cc(OC(F)F)ccc1F
InChIInChI=1S/C13H14F3NO4/c1-17(6-2-3-11(18)19)12(20)9-7-8(21-13(15)16)4-5-10(9)14/h4-5,7,13H,2-3,6H2,1H3,(H,18,19)
InChIKeySARXJOYRHNALHK-UHFFFAOYSA-N
XLogP2.36
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[5-[4-(difluoromethoxy)phenyl]thiophene-2-carbonyl]-methylamino]butanoic acid
CID 119173095
4-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]-methylamino]butanoic acid
CID 119172677
4-[[3-(difluoromethoxy)-5-methylthiophene-2-carbonyl]-methylamino]butanoic acid
CID 119173000
4-[(4-methoxy-2-propan-2-yloxybenzoyl)-methylamino]butanoic acid
CID 120684507
4-[(3,6-difluoro-2-methoxybenzoyl)-methylamino]butanoic acid
CID 119346965
N-(5-aminopentyl)-4-(difluoromethoxy)-N-methylbenzamide
CID 107206523
4-[2-(3-fluorophenoxy)propanoyl-methylamino]butanoic acid
CID 43360056
N-[[4-(difluoromethoxy)phenyl]methyl]-2-fluoro-N-methylbenzamide
CID 134059081
3-[(2-fluoro-5-nitrobenzoyl)-methylamino]propanoic acid
CID 60989798
5-(diethylsulfamoyl)-N-[[4-(difluoromethoxy)phenyl]methyl]-2-fluoro-N-methylbenzamide
CID 34976198
4-[methyl-[2-(4-methylsulfanylphenoxy)propanoyl]amino]butanoic acid
CID 119173255
4-[(2-chlorobenzoyl)-methylamino]butanoic acid
CID 43090074

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(difluoromethoxy)-2-fluorobenzoyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[5-(difluoromethoxy)-2-fluorobenzoyl]-methylamino]butanoic acid (CID 166253285) is 4-[[5-(difluoromethoxy)-2-fluorobenzoyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[5-(difluoromethoxy)-2-fluorobenzoyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[5-(difluoromethoxy)-2-fluorobenzoyl]-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)c1cc(OC(F)F)ccc1F.
What is the InChIKey of 4-[[5-(difluoromethoxy)-2-fluorobenzoyl]-methylamino]butanoic acid?
The InChIKey is SARXJOYRHNALHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO4/c1-17(6-2-3-11(18)19)12(20)9-7-8(21-13(15)16)4-5-10(9)14/h4-5,7,13H,2-3,6H2,1H3,(H,18,19).
What are the key properties of 4-[[5-(difluoromethoxy)-2-fluorobenzoyl]-methylamino]butanoic acid?
4-[[5-(difluoromethoxy)-2-fluorobenzoyl]-methylamino]butanoic acid has a molecular weight of 305.25 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(difluoromethoxy)-2-fluorobenzoyl]-methylamino]butanoic acid is sourced from PubChem (CID 166253285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).