4-[(2-chlorophenyl)methylamino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid

C11H8ClF4NO3 — CID 2738282

IUPAC4-[(2-chlorophenyl)methylamino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid
SMILESO=C(O)C(F)(F)C(F)(F)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C11H8ClF4NO3/c12-7-4-2-1-3-6(7)5-17-8(18)10(13,14)11(15,16)9(19)20/h1-4H,5H2,(H,17,18)(H,19,20)
InChIKeyLKMSBARNTLOXSH-UHFFFAOYSA-N
MW313.63 g/mol
LogP2.31
Rot. Bonds5

About 4-[(2-chlorophenyl)methylamino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid

4-[(2-chlorophenyl)methylamino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid (PubChem CID 2738282) has the molecular formula C11H8ClF4NO3 and a molecular weight of 313.63 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methylamino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methylamino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid
PubChem CID2738282
Molecular FormulaC11H8ClF4NO3
Molecular Weight313.63 g/mol
Exact Mass313.01
IUPAC Name4-[(2-chlorophenyl)methylamino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid
SMILESO=C(O)C(F)(F)C(F)(F)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C11H8ClF4NO3/c12-7-4-2-1-3-6(7)5-17-8(18)10(13,14)11(15,16)9(19)20/h1-4H,5H2,(H,17,18)(H,19,20)
InChIKeyLKMSBARNTLOXSH-UHFFFAOYSA-N
XLogP2.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.63
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methylamino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid?
The IUPAC name of 4-[(2-chlorophenyl)methylamino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid (CID 2738282) is 4-[(2-chlorophenyl)methylamino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2-chlorophenyl)methylamino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid?
The canonical SMILES for 4-[(2-chlorophenyl)methylamino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid is O=C(O)C(F)(F)C(F)(F)C(=O)NCc1ccccc1Cl.
What is the InChIKey of 4-[(2-chlorophenyl)methylamino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid?
The InChIKey is LKMSBARNTLOXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF4NO3/c12-7-4-2-1-3-6(7)5-17-8(18)10(13,14)11(15,16)9(19)20/h1-4H,5H2,(H,17,18)(H,19,20).
What are the key properties of 4-[(2-chlorophenyl)methylamino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid?
4-[(2-chlorophenyl)methylamino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid has a molecular weight of 313.63 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methylamino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid is sourced from PubChem (CID 2738282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).