(2E)-2-(dimethylaminomethylidene)-1-[3-(trifluoromethyl)phenyl]butan-1-one

C14H16F3NO — CID 15171199

IUPAC(2E)-2-(dimethylaminomethylidene)-1-[3-(trifluoromethyl)phenyl]butan-1-one
SMILESCC/C(=C\N(C)C)C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO/c1-4-10(9-18(2)3)13(19)11-6-5-7-12(8-11)14(15,16)17/h5-9H,4H2,1-3H3/b10-9+
InChIKeyOJZJQYUCABJNGE-MDZDMXLPSA-N
MW271.28 g/mol
LogP3.74
Rot. Bonds4

About (2E)-2-(dimethylaminomethylidene)-1-[3-(trifluoromethyl)phenyl]butan-1-one

(2E)-2-(dimethylaminomethylidene)-1-[3-(trifluoromethyl)phenyl]butan-1-one (PubChem CID 15171199) has the molecular formula C14H16F3NO and a molecular weight of 271.28 g/mol. Its IUPAC name is (2E)-2-(dimethylaminomethylidene)-1-[3-(trifluoromethyl)phenyl]butan-1-one.

Molecular Properties

Compound Name(2E)-2-(dimethylaminomethylidene)-1-[3-(trifluoromethyl)phenyl]butan-1-one
PubChem CID15171199
Molecular FormulaC14H16F3NO
Molecular Weight271.28 g/mol
Exact Mass271.12
IUPAC Name(2E)-2-(dimethylaminomethylidene)-1-[3-(trifluoromethyl)phenyl]butan-1-one
SMILESCC/C(=C\N(C)C)C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO/c1-4-10(9-18(2)3)13(19)11-6-5-7-12(8-11)14(15,16)17/h5-9H,4H2,1-3H3/b10-9+
InChIKeyOJZJQYUCABJNGE-MDZDMXLPSA-N
XLogP3.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E)-2-(dimethylaminomethylidene)-1-[3-(trifluoromethyl)phenyl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(dimethylaminomethylidene)-1-[3-(trifluoromethyl)phenyl]butan-1-one?
The IUPAC name of (2E)-2-(dimethylaminomethylidene)-1-[3-(trifluoromethyl)phenyl]butan-1-one (CID 15171199) is (2E)-2-(dimethylaminomethylidene)-1-[3-(trifluoromethyl)phenyl]butan-1-one.
What is the SMILES notation for (2E)-2-(dimethylaminomethylidene)-1-[3-(trifluoromethyl)phenyl]butan-1-one?
The canonical SMILES for (2E)-2-(dimethylaminomethylidene)-1-[3-(trifluoromethyl)phenyl]butan-1-one is CC/C(=C\N(C)C)C(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2E)-2-(dimethylaminomethylidene)-1-[3-(trifluoromethyl)phenyl]butan-1-one?
The InChIKey is OJZJQYUCABJNGE-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H16F3NO/c1-4-10(9-18(2)3)13(19)11-6-5-7-12(8-11)14(15,16)17/h5-9H,4H2,1-3H3/b10-9+.
What are the key properties of (2E)-2-(dimethylaminomethylidene)-1-[3-(trifluoromethyl)phenyl]butan-1-one?
(2E)-2-(dimethylaminomethylidene)-1-[3-(trifluoromethyl)phenyl]butan-1-one has a molecular weight of 271.28 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(dimethylaminomethylidene)-1-[3-(trifluoromethyl)phenyl]butan-1-one is sourced from PubChem (CID 15171199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).