(E,3R,4S)-3-hydroxy-4-[4-(trifluoromethyl)phenyl]hept-5-en-2-one

C14H15F3O2 — CID 134931320

IUPAC(E,3R,4S)-3-hydroxy-4-[4-(trifluoromethyl)phenyl]hept-5-en-2-one
SMILESC/C=C/[C@@H](c1ccc(C(F)(F)F)cc1)[C@@H](O)C(C)=O
InChIInChI=1S/C14H15F3O2/c1-3-4-12(13(19)9(2)18)10-5-7-11(8-6-10)14(15,16)17/h3-8,12-13,19H,1-2H3/b4-3+/t12-,13-/m0/s1
InChIKeyZRQFTEUGVNXWFD-GFSGRHGLSA-N
MW272.27 g/mol
LogP3.32
Rot. Bonds4

About (E,3R,4S)-3-hydroxy-4-[4-(trifluoromethyl)phenyl]hept-5-en-2-one

(E,3R,4S)-3-hydroxy-4-[4-(trifluoromethyl)phenyl]hept-5-en-2-one (PubChem CID 134931320) has the molecular formula C14H15F3O2 and a molecular weight of 272.27 g/mol. Its IUPAC name is (E,3R,4S)-3-hydroxy-4-[4-(trifluoromethyl)phenyl]hept-5-en-2-one.

Molecular Properties

Compound Name(E,3R,4S)-3-hydroxy-4-[4-(trifluoromethyl)phenyl]hept-5-en-2-one
PubChem CID134931320
Molecular FormulaC14H15F3O2
Molecular Weight272.27 g/mol
Exact Mass272.10
IUPAC Name(E,3R,4S)-3-hydroxy-4-[4-(trifluoromethyl)phenyl]hept-5-en-2-one
SMILESC/C=C/[C@@H](c1ccc(C(F)(F)F)cc1)[C@@H](O)C(C)=O
InChIInChI=1S/C14H15F3O2/c1-3-4-12(13(19)9(2)18)10-5-7-11(8-6-10)14(15,16)17/h3-8,12-13,19H,1-2H3/b4-3+/t12-,13-/m0/s1
InChIKeyZRQFTEUGVNXWFD-GFSGRHGLSA-N
XLogP3.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E,3R,4S)-3-hydroxy-4-[4-(trifluoromethyl)phenyl]hept-5-en-2-one 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

[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid
CID 67089519
(4R)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-one
CID 11593826
3-[4-(trifluoromethyl)phenyl]pentan-2-one
CID 63196921
(5R,6R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]non-7-enoic acid
CID 123485568
1-(3,4-difluorophenyl)-1-[4-(trifluoromethyl)phenyl]propan-2-one
CID 69041331
(1R,2S,4S,5R)-1,5-dihydroxy-2,4-dimethyl-1,5-bis[4-(trifluoromethyl)phenyl]pentan-3-one
CID 177451871
N-[(3R)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-N-methylacetamide
CID 130473847
2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl chloride
CID 57421218
3,4-dihydroxy-4-[3-(trifluoromethyl)phenyl]butan-2-one
CID 71379717
dichloromethane;1-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]phenyl]ethanone
CID 90933922
(S)-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]methanol
CID 822066
(1R)-1-[4-(trifluoromethyl)phenyl]propan-1-ol
CID 10192650

Frequently Asked Questions

What is the IUPAC name of (E,3R,4S)-3-hydroxy-4-[4-(trifluoromethyl)phenyl]hept-5-en-2-one?
The IUPAC name of (E,3R,4S)-3-hydroxy-4-[4-(trifluoromethyl)phenyl]hept-5-en-2-one (CID 134931320) is (E,3R,4S)-3-hydroxy-4-[4-(trifluoromethyl)phenyl]hept-5-en-2-one.
What is the SMILES notation for (E,3R,4S)-3-hydroxy-4-[4-(trifluoromethyl)phenyl]hept-5-en-2-one?
The canonical SMILES for (E,3R,4S)-3-hydroxy-4-[4-(trifluoromethyl)phenyl]hept-5-en-2-one is C/C=C/[C@@H](c1ccc(C(F)(F)F)cc1)[C@@H](O)C(C)=O.
What is the InChIKey of (E,3R,4S)-3-hydroxy-4-[4-(trifluoromethyl)phenyl]hept-5-en-2-one?
The InChIKey is ZRQFTEUGVNXWFD-GFSGRHGLSA-N. The full InChI is InChI=1S/C14H15F3O2/c1-3-4-12(13(19)9(2)18)10-5-7-11(8-6-10)14(15,16)17/h3-8,12-13,19H,1-2H3/b4-3+/t12-,13-/m0/s1.
What are the key properties of (E,3R,4S)-3-hydroxy-4-[4-(trifluoromethyl)phenyl]hept-5-en-2-one?
(E,3R,4S)-3-hydroxy-4-[4-(trifluoromethyl)phenyl]hept-5-en-2-one has a molecular weight of 272.27 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,4S)-3-hydroxy-4-[4-(trifluoromethyl)phenyl]hept-5-en-2-one is sourced from PubChem (CID 134931320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).