(1E)-4-methyl-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ol

C13H13F3O — CID 16759382

IUPAC(1E)-4-methyl-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ol
SMILESC=C(C)C(O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H13F3O/c1-9(2)12(17)8-5-10-3-6-11(7-4-10)13(14,15)16/h3-8,12,17H,1H2,2H3/b8-5+
InChIKeyBSAKFIBWNHXYCK-VMPITWQZSA-N
MW242.24 g/mol
LogP3.66
Rot. Bonds3

About (1E)-4-methyl-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ol

(1E)-4-methyl-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ol (PubChem CID 16759382) has the molecular formula C13H13F3O and a molecular weight of 242.24 g/mol. Its IUPAC name is (1E)-4-methyl-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ol.

Molecular Properties

Compound Name(1E)-4-methyl-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ol
PubChem CID16759382
Molecular FormulaC13H13F3O
Molecular Weight242.24 g/mol
Exact Mass242.09
IUPAC Name(1E)-4-methyl-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ol
SMILESC=C(C)C(O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H13F3O/c1-9(2)12(17)8-5-10-3-6-11(7-4-10)13(14,15)16/h3-8,12,17H,1H2,2H3/b8-5+
InChIKeyBSAKFIBWNHXYCK-VMPITWQZSA-N
XLogP3.66
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-4-methyl-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ol?
The IUPAC name of (1E)-4-methyl-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ol (CID 16759382) is (1E)-4-methyl-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ol.
What is the SMILES notation for (1E)-4-methyl-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ol?
The canonical SMILES for (1E)-4-methyl-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ol is C=C(C)C(O)/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (1E)-4-methyl-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ol?
The InChIKey is BSAKFIBWNHXYCK-VMPITWQZSA-N. The full InChI is InChI=1S/C13H13F3O/c1-9(2)12(17)8-5-10-3-6-11(7-4-10)13(14,15)16/h3-8,12,17H,1H2,2H3/b8-5+.
What are the key properties of (1E)-4-methyl-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ol?
(1E)-4-methyl-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ol has a molecular weight of 242.24 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-4-methyl-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ol is sourced from PubChem (CID 16759382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).