4-(3-chlorophenyl)imino-1,1,1-trifluoro-4-phenylbutan-2-one

C16H11ClF3NO — CID 91095163

IUPAC4-(3-chlorophenyl)imino-1,1,1-trifluoro-4-phenylbutan-2-one
SMILESO=C(C/C(=N\c1cccc(Cl)c1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H11ClF3NO/c17-12-7-4-8-13(9-12)21-14(10-15(22)16(18,19)20)11-5-2-1-3-6-11/h1-9H,10H2/b21-14+
InChIKeyRTZQQEOILUFVBP-KGENOOAVSA-N
MW325.72 g/mol
LogP4.98
Rot. Bonds4

About 4-(3-chlorophenyl)imino-1,1,1-trifluoro-4-phenylbutan-2-one

4-(3-chlorophenyl)imino-1,1,1-trifluoro-4-phenylbutan-2-one (PubChem CID 91095163) has the molecular formula C16H11ClF3NO and a molecular weight of 325.72 g/mol. Its IUPAC name is 4-(3-chlorophenyl)imino-1,1,1-trifluoro-4-phenylbutan-2-one.

Molecular Properties

Compound Name4-(3-chlorophenyl)imino-1,1,1-trifluoro-4-phenylbutan-2-one
PubChem CID91095163
Molecular FormulaC16H11ClF3NO
Molecular Weight325.72 g/mol
Exact Mass325.05
IUPAC Name4-(3-chlorophenyl)imino-1,1,1-trifluoro-4-phenylbutan-2-one
SMILESO=C(C/C(=N\c1cccc(Cl)c1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H11ClF3NO/c17-12-7-4-8-13(9-12)21-14(10-15(22)16(18,19)20)11-5-2-1-3-6-11/h1-9H,10H2/b21-14+
InChIKeyRTZQQEOILUFVBP-KGENOOAVSA-N
XLogP4.98
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.72
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)imino-1,1,1-trifluoro-4-phenylbutan-2-one?
The IUPAC name of 4-(3-chlorophenyl)imino-1,1,1-trifluoro-4-phenylbutan-2-one (CID 91095163) is 4-(3-chlorophenyl)imino-1,1,1-trifluoro-4-phenylbutan-2-one.
What is the SMILES notation for 4-(3-chlorophenyl)imino-1,1,1-trifluoro-4-phenylbutan-2-one?
The canonical SMILES for 4-(3-chlorophenyl)imino-1,1,1-trifluoro-4-phenylbutan-2-one is O=C(C/C(=N\c1cccc(Cl)c1)c1ccccc1)C(F)(F)F.
What is the InChIKey of 4-(3-chlorophenyl)imino-1,1,1-trifluoro-4-phenylbutan-2-one?
The InChIKey is RTZQQEOILUFVBP-KGENOOAVSA-N. The full InChI is InChI=1S/C16H11ClF3NO/c17-12-7-4-8-13(9-12)21-14(10-15(22)16(18,19)20)11-5-2-1-3-6-11/h1-9H,10H2/b21-14+.
What are the key properties of 4-(3-chlorophenyl)imino-1,1,1-trifluoro-4-phenylbutan-2-one?
4-(3-chlorophenyl)imino-1,1,1-trifluoro-4-phenylbutan-2-one has a molecular weight of 325.72 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)imino-1,1,1-trifluoro-4-phenylbutan-2-one is sourced from PubChem (CID 91095163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).