3-methoxy-4-[(2,4,6-trifluorobenzoyl)amino]butanoic acid

C12H12F3NO4 — CID 103153081

IUPAC3-methoxy-4-[(2,4,6-trifluorobenzoyl)amino]butanoic acid
SMILESCOC(CNC(=O)c1c(F)cc(F)cc1F)CC(=O)O
InChIInChI=1S/C12H12F3NO4/c1-20-7(4-10(17)18)5-16-12(19)11-8(14)2-6(13)3-9(11)15/h2-3,7H,4-5H2,1H3,(H,16,19)(H,17,18)
InChIKeyDDVUCWMAPNXDKZ-UHFFFAOYSA-N
MW291.22 g/mol
LogP1.32
Rot. Bonds6

About 3-methoxy-4-[(2,4,6-trifluorobenzoyl)amino]butanoic acid

3-methoxy-4-[(2,4,6-trifluorobenzoyl)amino]butanoic acid (PubChem CID 103153081) has the molecular formula C12H12F3NO4 and a molecular weight of 291.22 g/mol. Its IUPAC name is 3-methoxy-4-[(2,4,6-trifluorobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-[(2,4,6-trifluorobenzoyl)amino]butanoic acid
PubChem CID103153081
Molecular FormulaC12H12F3NO4
Molecular Weight291.22 g/mol
Exact Mass291.07
IUPAC Name3-methoxy-4-[(2,4,6-trifluorobenzoyl)amino]butanoic acid
SMILESCOC(CNC(=O)c1c(F)cc(F)cc1F)CC(=O)O
InChIInChI=1S/C12H12F3NO4/c1-20-7(4-10(17)18)5-16-12(19)11-8(14)2-6(13)3-9(11)15/h2-3,7H,4-5H2,1H3,(H,16,19)(H,17,18)
InChIKeyDDVUCWMAPNXDKZ-UHFFFAOYSA-N
XLogP1.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-bromo-2,5-difluorophenyl)carbamoylamino]-3-methoxybutanoic acid
CID 107614382
4-[(4-fluoro-2-nitrobenzoyl)amino]-3-methoxybutanoic acid
CID 103152653
3-methoxy-4-[(2,4,5-trimethylfuran-3-carbonyl)amino]butanoic acid
CID 103153260
4-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-methoxybutanoic acid
CID 103152929
4-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methoxybutanoic acid
CID 103158599
2,4,6-trifluoro-N-propylbenzamide
CID 65100176
4-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-3-methoxybutanoic acid
CID 103153138
4-[(5-bromo-2-iodobenzoyl)amino]-3-methoxybutanoic acid
CID 103153091
4-[(2-bromo-4-chlorobenzoyl)amino]-3-methoxybutanoic acid
CID 114024394
2,4,6-trifluoro-N-(4-hydroxy-2-methylbutyl)benzamide
CID 66108784
4-[(2-fluoro-5-methoxyphenyl)carbamoylamino]-3-methoxybutanoic acid
CID 103159652
4-[(3-amino-5-bromobenzoyl)amino]-3-methoxybutanoic acid
CID 103157092

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(2,4,6-trifluorobenzoyl)amino]butanoic acid?
The IUPAC name of 3-methoxy-4-[(2,4,6-trifluorobenzoyl)amino]butanoic acid (CID 103153081) is 3-methoxy-4-[(2,4,6-trifluorobenzoyl)amino]butanoic acid.
What is the SMILES notation for 3-methoxy-4-[(2,4,6-trifluorobenzoyl)amino]butanoic acid?
The canonical SMILES for 3-methoxy-4-[(2,4,6-trifluorobenzoyl)amino]butanoic acid is COC(CNC(=O)c1c(F)cc(F)cc1F)CC(=O)O.
What is the InChIKey of 3-methoxy-4-[(2,4,6-trifluorobenzoyl)amino]butanoic acid?
The InChIKey is DDVUCWMAPNXDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4/c1-20-7(4-10(17)18)5-16-12(19)11-8(14)2-6(13)3-9(11)15/h2-3,7H,4-5H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 3-methoxy-4-[(2,4,6-trifluorobenzoyl)amino]butanoic acid?
3-methoxy-4-[(2,4,6-trifluorobenzoyl)amino]butanoic acid has a molecular weight of 291.22 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(2,4,6-trifluorobenzoyl)amino]butanoic acid is sourced from PubChem (CID 103153081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).