2-(2,6-dimethylphenyl)imino-3,3,3-trifluoro-1-phenylpropan-1-one

C17H14F3NO — CID 11833678

IUPAC2-(2,6-dimethylphenyl)imino-3,3,3-trifluoro-1-phenylpropan-1-one
SMILESCc1cccc(C)c1/N=C(/C(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H14F3NO/c1-11-7-6-8-12(2)14(11)21-16(17(18,19)20)15(22)13-9-4-3-5-10-13/h3-10H,1-2H3/b21-16-
InChIKeyFRWGTWKNIRCPAG-PGMHBOJBSA-N
MW305.30 g/mol
LogP4.82
Rot. Bonds3

About 2-(2,6-dimethylphenyl)imino-3,3,3-trifluoro-1-phenylpropan-1-one

2-(2,6-dimethylphenyl)imino-3,3,3-trifluoro-1-phenylpropan-1-one (PubChem CID 11833678) has the molecular formula C17H14F3NO and a molecular weight of 305.30 g/mol. Its IUPAC name is 2-(2,6-dimethylphenyl)imino-3,3,3-trifluoro-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-(2,6-dimethylphenyl)imino-3,3,3-trifluoro-1-phenylpropan-1-one
PubChem CID11833678
Molecular FormulaC17H14F3NO
Molecular Weight305.30 g/mol
Exact Mass305.10
IUPAC Name2-(2,6-dimethylphenyl)imino-3,3,3-trifluoro-1-phenylpropan-1-one
SMILESCc1cccc(C)c1/N=C(/C(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H14F3NO/c1-11-7-6-8-12(2)14(11)21-16(17(18,19)20)15(22)13-9-4-3-5-10-13/h3-10H,1-2H3/b21-16-
InChIKeyFRWGTWKNIRCPAG-PGMHBOJBSA-N
XLogP4.82
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenyl)imino-3,3,3-trifluoro-1-phenylpropan-1-one?
The IUPAC name of 2-(2,6-dimethylphenyl)imino-3,3,3-trifluoro-1-phenylpropan-1-one (CID 11833678) is 2-(2,6-dimethylphenyl)imino-3,3,3-trifluoro-1-phenylpropan-1-one.
What is the SMILES notation for 2-(2,6-dimethylphenyl)imino-3,3,3-trifluoro-1-phenylpropan-1-one?
The canonical SMILES for 2-(2,6-dimethylphenyl)imino-3,3,3-trifluoro-1-phenylpropan-1-one is Cc1cccc(C)c1/N=C(/C(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of 2-(2,6-dimethylphenyl)imino-3,3,3-trifluoro-1-phenylpropan-1-one?
The InChIKey is FRWGTWKNIRCPAG-PGMHBOJBSA-N. The full InChI is InChI=1S/C17H14F3NO/c1-11-7-6-8-12(2)14(11)21-16(17(18,19)20)15(22)13-9-4-3-5-10-13/h3-10H,1-2H3/b21-16-.
What are the key properties of 2-(2,6-dimethylphenyl)imino-3,3,3-trifluoro-1-phenylpropan-1-one?
2-(2,6-dimethylphenyl)imino-3,3,3-trifluoro-1-phenylpropan-1-one has a molecular weight of 305.30 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenyl)imino-3,3,3-trifluoro-1-phenylpropan-1-one is sourced from PubChem (CID 11833678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).