4-[(3,4-difluorophenyl)methylamino]-4-oxobutanoic acid

C11H11F2NO3 — CID 54966200

IUPAC4-[(3,4-difluorophenyl)methylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCc1ccc(F)c(F)c1
InChIInChI=1S/C11H11F2NO3/c12-8-2-1-7(5-9(8)13)6-14-10(15)3-4-11(16)17/h1-2,5H,3-4,6H2,(H,14,15)(H,16,17)
InChIKeyGCFIPMOEOMWKGF-UHFFFAOYSA-N
MW243.21 g/mol
LogP1.45
Rot. Bonds5

About 4-[(3,4-difluorophenyl)methylamino]-4-oxobutanoic acid

4-[(3,4-difluorophenyl)methylamino]-4-oxobutanoic acid (PubChem CID 54966200) has the molecular formula C11H11F2NO3 and a molecular weight of 243.21 g/mol. Its IUPAC name is 4-[(3,4-difluorophenyl)methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3,4-difluorophenyl)methylamino]-4-oxobutanoic acid
PubChem CID54966200
Molecular FormulaC11H11F2NO3
Molecular Weight243.21 g/mol
Exact Mass243.07
IUPAC Name4-[(3,4-difluorophenyl)methylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCc1ccc(F)c(F)c1
InChIInChI=1S/C11H11F2NO3/c12-8-2-1-7(5-9(8)13)6-14-10(15)3-4-11(16)17/h1-2,5H,3-4,6H2,(H,14,15)(H,16,17)
InChIKeyGCFIPMOEOMWKGF-UHFFFAOYSA-N
XLogP1.45
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 ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-difluorophenyl)methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(3,4-difluorophenyl)methylamino]-4-oxobutanoic acid (CID 54966200) is 4-[(3,4-difluorophenyl)methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3,4-difluorophenyl)methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3,4-difluorophenyl)methylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NCc1ccc(F)c(F)c1.
What is the InChIKey of 4-[(3,4-difluorophenyl)methylamino]-4-oxobutanoic acid?
The InChIKey is GCFIPMOEOMWKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO3/c12-8-2-1-7(5-9(8)13)6-14-10(15)3-4-11(16)17/h1-2,5H,3-4,6H2,(H,14,15)(H,16,17).
What are the key properties of 4-[(3,4-difluorophenyl)methylamino]-4-oxobutanoic acid?
4-[(3,4-difluorophenyl)methylamino]-4-oxobutanoic acid has a molecular weight of 243.21 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-difluorophenyl)methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 54966200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).