(E,4R)-5,5,5-trifluoro-4-methyl-2-phenylpent-2-enal

C12H11F3O — CID 125493234

IUPAC(E,4R)-5,5,5-trifluoro-4-methyl-2-phenylpent-2-enal
SMILESC[C@H](/C=C(/C=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H11F3O/c1-9(12(13,14)15)7-11(8-16)10-5-3-2-4-6-10/h2-9H,1H3/b11-7-/t9-/m1/s1
InChIKeyKZCJJNUWVJTJDT-MDXIRLPMSA-N
MW228.21 g/mol
LogP3.47
Rot. Bonds3

About (E,4R)-5,5,5-trifluoro-4-methyl-2-phenylpent-2-enal

(E,4R)-5,5,5-trifluoro-4-methyl-2-phenylpent-2-enal (PubChem CID 125493234) has the molecular formula C12H11F3O and a molecular weight of 228.21 g/mol. Its IUPAC name is (E,4R)-5,5,5-trifluoro-4-methyl-2-phenylpent-2-enal.

Molecular Properties

Compound Name(E,4R)-5,5,5-trifluoro-4-methyl-2-phenylpent-2-enal
PubChem CID125493234
Molecular FormulaC12H11F3O
Molecular Weight228.21 g/mol
Exact Mass228.08
IUPAC Name(E,4R)-5,5,5-trifluoro-4-methyl-2-phenylpent-2-enal
SMILESC[C@H](/C=C(/C=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H11F3O/c1-9(12(13,14)15)7-11(8-16)10-5-3-2-4-6-10/h2-9H,1H3/b11-7-/t9-/m1/s1
InChIKeyKZCJJNUWVJTJDT-MDXIRLPMSA-N
XLogP3.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E,4R)-5,5,5-trifluoro-4-methyl-2-phenylpent-2-enal with MolForge

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

Launch Full Analysis

Related Compounds

3-methylsulfanyl-2-phenylprop-2-enal
CID 72960764
2-phenylbut-2-enal;hydrate
CID 172778769
3-chloro-2-phenylprop-2-enal
CID 85438099
2-methyl-3-phenylbut-3-enal
CID 22151894
2-phenyl-4,4-di(piperidin-1-yl)but-2-enal
CID 174886049
(Z)-3-[tert-butyl(dimethyl)silyl]-2-phenylprop-2-enal
CID 11064715
2-phenylhex-2-enal
CID 3023641
(2S)-2-methyl-3-oxo-3-phenylpropanal
CID 93475619
1,1,1-trifluoro-4-phenylpent-3-en-2-ol
CID 54050164
3,3-diphenyl-2-(trifluoromethylsulfanyl)prop-2-enal
CID 138977572
(2S,3R)-4,4,4-trifluoro-3-hydroxy-2-methyl-1-phenylbutan-1-one
CID 101153138
4-phenyl-2-propan-2-ylpent-3-enoic acid
CID 54028132

Frequently Asked Questions

What is the IUPAC name of (E,4R)-5,5,5-trifluoro-4-methyl-2-phenylpent-2-enal?
The IUPAC name of (E,4R)-5,5,5-trifluoro-4-methyl-2-phenylpent-2-enal (CID 125493234) is (E,4R)-5,5,5-trifluoro-4-methyl-2-phenylpent-2-enal.
What is the SMILES notation for (E,4R)-5,5,5-trifluoro-4-methyl-2-phenylpent-2-enal?
The canonical SMILES for (E,4R)-5,5,5-trifluoro-4-methyl-2-phenylpent-2-enal is C[C@H](/C=C(/C=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of (E,4R)-5,5,5-trifluoro-4-methyl-2-phenylpent-2-enal?
The InChIKey is KZCJJNUWVJTJDT-MDXIRLPMSA-N. The full InChI is InChI=1S/C12H11F3O/c1-9(12(13,14)15)7-11(8-16)10-5-3-2-4-6-10/h2-9H,1H3/b11-7-/t9-/m1/s1.
What are the key properties of (E,4R)-5,5,5-trifluoro-4-methyl-2-phenylpent-2-enal?
(E,4R)-5,5,5-trifluoro-4-methyl-2-phenylpent-2-enal has a molecular weight of 228.21 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-5,5,5-trifluoro-4-methyl-2-phenylpent-2-enal is sourced from PubChem (CID 125493234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).