(E)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

C16H11F3O — CID 11219604

IUPAC(E)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H11F3O/c17-16(18,19)14-9-7-13(8-10-14)15(20)11-6-12-4-2-1-3-5-12/h1-11H/b11-6+
InChIKeyKXJRYNOBBVODML-IZZDOVSWSA-N
MW276.26 g/mol
LogP4.60
Rot. Bonds3

About (E)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 11219604) has the molecular formula C16H11F3O and a molecular weight of 276.26 g/mol. Its IUPAC name is (E)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID11219604
Molecular FormulaC16H11F3O
Molecular Weight276.26 g/mol
Exact Mass276.08
IUPAC Name(E)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H11F3O/c17-16(18,19)14-9-7-13(8-10-14)15(20)11-6-12-4-2-1-3-5-12/h1-11H/b11-6+
InChIKeyKXJRYNOBBVODML-IZZDOVSWSA-N
XLogP4.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 11219604) is (E)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is KXJRYNOBBVODML-IZZDOVSWSA-N. The full InChI is InChI=1S/C16H11F3O/c17-16(18,19)14-9-7-13(8-10-14)15(20)11-6-12-4-2-1-3-5-12/h1-11H/b11-6+.
What are the key properties of (E)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 276.26 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 11219604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).