4-[(3-chlorophenyl)methylamino]-1,1,1-trifluorobut-3-en-2-one

C11H9ClF3NO — CID 2779392

IUPAC4-[(3-chlorophenyl)methylamino]-1,1,1-trifluorobut-3-en-2-one
SMILESO=C(C=CNCc1cccc(Cl)c1)C(F)(F)F
InChIInChI=1S/C11H9ClF3NO/c12-9-3-1-2-8(6-9)7-16-5-4-10(17)11(13,14)15/h1-6,16H,7H2
InChIKeyLFRJAHSTRGCYEF-UHFFFAOYSA-N
MW263.65 g/mol
LogP3.07
Rot. Bonds4

About 4-[(3-chlorophenyl)methylamino]-1,1,1-trifluorobut-3-en-2-one

4-[(3-chlorophenyl)methylamino]-1,1,1-trifluorobut-3-en-2-one (PubChem CID 2779392) has the molecular formula C11H9ClF3NO and a molecular weight of 263.65 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methylamino]-1,1,1-trifluorobut-3-en-2-one.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methylamino]-1,1,1-trifluorobut-3-en-2-one
PubChem CID2779392
Molecular FormulaC11H9ClF3NO
Molecular Weight263.65 g/mol
Exact Mass263.03
IUPAC Name4-[(3-chlorophenyl)methylamino]-1,1,1-trifluorobut-3-en-2-one
SMILESO=C(C=CNCc1cccc(Cl)c1)C(F)(F)F
InChIInChI=1S/C11H9ClF3NO/c12-9-3-1-2-8(6-9)7-16-5-4-10(17)11(13,14)15/h1-6,16H,7H2
InChIKeyLFRJAHSTRGCYEF-UHFFFAOYSA-N
XLogP3.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.65
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methylamino]-1,1,1-trifluorobut-3-en-2-one?
The IUPAC name of 4-[(3-chlorophenyl)methylamino]-1,1,1-trifluorobut-3-en-2-one (CID 2779392) is 4-[(3-chlorophenyl)methylamino]-1,1,1-trifluorobut-3-en-2-one.
What is the SMILES notation for 4-[(3-chlorophenyl)methylamino]-1,1,1-trifluorobut-3-en-2-one?
The canonical SMILES for 4-[(3-chlorophenyl)methylamino]-1,1,1-trifluorobut-3-en-2-one is O=C(C=CNCc1cccc(Cl)c1)C(F)(F)F.
What is the InChIKey of 4-[(3-chlorophenyl)methylamino]-1,1,1-trifluorobut-3-en-2-one?
The InChIKey is LFRJAHSTRGCYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3NO/c12-9-3-1-2-8(6-9)7-16-5-4-10(17)11(13,14)15/h1-6,16H,7H2.
What are the key properties of 4-[(3-chlorophenyl)methylamino]-1,1,1-trifluorobut-3-en-2-one?
4-[(3-chlorophenyl)methylamino]-1,1,1-trifluorobut-3-en-2-one has a molecular weight of 263.65 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methylamino]-1,1,1-trifluorobut-3-en-2-one is sourced from PubChem (CID 2779392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).