(1E,3S)-1-phenyl-3-(trifluoromethyl)hexa-1,4,5-trien-3-ol

C13H11F3O — CID 118988144

IUPAC(1E,3S)-1-phenyl-3-(trifluoromethyl)hexa-1,4,5-trien-3-ol
SMILESC=C=C[C@@](O)(/C=C/c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H11F3O/c1-2-9-12(17,13(14,15)16)10-8-11-6-4-3-5-7-11/h3-10,17H,1H2/b10-8+/t12-/m1/s1
InChIKeyKJBHBPMRAAGKQO-ZJNQMXKESA-N
MW240.22 g/mol
LogP3.33
Rot. Bonds3

About (1E,3S)-1-phenyl-3-(trifluoromethyl)hexa-1,4,5-trien-3-ol

(1E,3S)-1-phenyl-3-(trifluoromethyl)hexa-1,4,5-trien-3-ol (PubChem CID 118988144) has the molecular formula C13H11F3O and a molecular weight of 240.22 g/mol. Its IUPAC name is (1E,3S)-1-phenyl-3-(trifluoromethyl)hexa-1,4,5-trien-3-ol.

Molecular Properties

Compound Name(1E,3S)-1-phenyl-3-(trifluoromethyl)hexa-1,4,5-trien-3-ol
PubChem CID118988144
Molecular FormulaC13H11F3O
Molecular Weight240.22 g/mol
Exact Mass240.08
IUPAC Name(1E,3S)-1-phenyl-3-(trifluoromethyl)hexa-1,4,5-trien-3-ol
SMILESC=C=C[C@@](O)(/C=C/c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H11F3O/c1-2-9-12(17,13(14,15)16)10-8-11-6-4-3-5-7-11/h3-10,17H,1H2/b10-8+/t12-/m1/s1
InChIKeyKJBHBPMRAAGKQO-ZJNQMXKESA-N
XLogP3.33
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Cinnamyl Alcohol
CID 5315892
3-Phenylprop-2-En-1-Ol
CID 308
4-Phenylbut-3-en-2-ol
CID 15172
(3Z)-4-Phenyl-3-buten-2-ol
CID 11469151
4-Phenyl-3-buten-2-ol, (3E)-
CID 5369489
(Z)-3-Phenyl-2-propen-1-ol
CID 5280511
2-Butanol, 4-phenyl-1,1,1-trifluoro-2-trifluoromethyl-
CID 57907
3-Buten-2-ol, 2-methyl-4-phenyl-, (3E)-
CID 6282889
(4Z,6E)-1,1,1,2,2-pentafluoro-5-hydroxy-7-phenylhepta-4,6-dien-3-one
CID 162655979
5-(4-Fluorophenyl)penta-2,4-dien-1-ol
CID 6456465
Cinnamyl alcohol, 1-(2-hydroxy-2-bis(trifluoromethyl))ethyl-
CID 5993188
(2R,3E)-4-phenylbut-3-en-2-ol
CID 10986397

Frequently Asked Questions

What is the IUPAC name of (1E,3S)-1-phenyl-3-(trifluoromethyl)hexa-1,4,5-trien-3-ol?
The IUPAC name of (1E,3S)-1-phenyl-3-(trifluoromethyl)hexa-1,4,5-trien-3-ol (CID 118988144) is (1E,3S)-1-phenyl-3-(trifluoromethyl)hexa-1,4,5-trien-3-ol.
What is the SMILES notation for (1E,3S)-1-phenyl-3-(trifluoromethyl)hexa-1,4,5-trien-3-ol?
The canonical SMILES for (1E,3S)-1-phenyl-3-(trifluoromethyl)hexa-1,4,5-trien-3-ol is C=C=C[C@@](O)(/C=C/c1ccccc1)C(F)(F)F.
What is the InChIKey of (1E,3S)-1-phenyl-3-(trifluoromethyl)hexa-1,4,5-trien-3-ol?
The InChIKey is KJBHBPMRAAGKQO-ZJNQMXKESA-N. The full InChI is InChI=1S/C13H11F3O/c1-2-9-12(17,13(14,15)16)10-8-11-6-4-3-5-7-11/h3-10,17H,1H2/b10-8+/t12-/m1/s1.
What are the key properties of (1E,3S)-1-phenyl-3-(trifluoromethyl)hexa-1,4,5-trien-3-ol?
(1E,3S)-1-phenyl-3-(trifluoromethyl)hexa-1,4,5-trien-3-ol has a molecular weight of 240.22 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3S)-1-phenyl-3-(trifluoromethyl)hexa-1,4,5-trien-3-ol is sourced from PubChem (CID 118988144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).