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

C16H10ClF3O — CID 2781337

IUPAC1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H10ClF3O/c17-14-8-4-12(5-9-14)15(21)10-3-11-1-6-13(7-2-11)16(18,19)20/h1-10H
InChIKeyWISCZQPKOCVKER-UHFFFAOYSA-N
MW310.70 g/mol
LogP5.25
Rot. Bonds3

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

1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 2781337) has the molecular formula C16H10ClF3O and a molecular weight of 310.70 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID2781337
Molecular FormulaC16H10ClF3O
Molecular Weight310.70 g/mol
Exact Mass310.04
IUPAC Name1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H10ClF3O/c17-14-8-4-12(5-9-14)15(21)10-3-11-1-6-13(7-2-11)16(18,19)20/h1-10H
InChIKeyWISCZQPKOCVKER-UHFFFAOYSA-N
XLogP5.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.70
LogP ≤ 55.25
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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Related Compounds

(E)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6254493
4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]benzoate
CID 7918870
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
(E)-3-(4-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 17071391
(E)-1-(4-chlorophenyl)-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one
CID 88645389
(E)-3-(4-chlorophenyl)-1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-en-1-one
CID 6066661
N-[4-[5-(4-chlorophenyl)penta-2,4-dienoyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 171380663
(E)-3-(2,6-difluorophenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 121234286
1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 625655
N-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]ethanesulfonamide
CID 56528764
2-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]phenoxy]acetonitrile
CID 6215163
(E)-1,3-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]prop-2-en-1-one
CID 134868240

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of 1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 2781337) is 1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(C=Cc1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is WISCZQPKOCVKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3O/c17-14-8-4-12(5-9-14)15(21)10-3-11-1-6-13(7-2-11)16(18,19)20/h1-10H.
What are the key properties of 1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 310.70 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 2781337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).