3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynal

C16H9F3O — CID 169162699

IUPAC3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynal
SMILESO=CC#Cc1ccc(-c2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C16H9F3O/c17-16(18,19)15-11-12(5-4-10-20)8-9-14(15)13-6-2-1-3-7-13/h1-3,6-11H
InChIKeyOGNQMEYMNLNXMO-UHFFFAOYSA-N
MW274.24 g/mol
LogP3.92
Rot. Bonds1

About 3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynal

3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynal (PubChem CID 169162699) has the molecular formula C16H9F3O and a molecular weight of 274.24 g/mol. Its IUPAC name is 3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynal.

Molecular Properties

Compound Name3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynal
PubChem CID169162699
Molecular FormulaC16H9F3O
Molecular Weight274.24 g/mol
Exact Mass274.06
IUPAC Name3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynal
SMILESO=CC#Cc1ccc(-c2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C16H9F3O/c17-16(18,19)15-11-12(5-4-10-20)8-9-14(15)13-6-2-1-3-7-13/h1-3,6-11H
InChIKeyOGNQMEYMNLNXMO-UHFFFAOYSA-N
XLogP3.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynal?
The IUPAC name of 3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynal (CID 169162699) is 3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynal.
What is the SMILES notation for 3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynal?
The canonical SMILES for 3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynal is O=CC#Cc1ccc(-c2ccccc2)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynal?
The InChIKey is OGNQMEYMNLNXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3O/c17-16(18,19)15-11-12(5-4-10-20)8-9-14(15)13-6-2-1-3-7-13/h1-3,6-11H.
What are the key properties of 3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynal?
3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynal has a molecular weight of 274.24 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynal is sourced from PubChem (CID 169162699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).