1-[3-chloro-4-(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one

C16H10ClF3O — CID 162367186

IUPAC1-[3-chloro-4-(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one
SMILESO=C(C=Cc1ccccc1)c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C16H10ClF3O/c17-14-10-12(7-8-13(14)16(18,19)20)15(21)9-6-11-4-2-1-3-5-11/h1-10H
InChIKeyMQLWVBSVJPJQAZ-UHFFFAOYSA-N
MW310.70 g/mol
LogP5.25
Rot. Bonds3

About 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one

1-[3-chloro-4-(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one (PubChem CID 162367186) has the molecular formula C16H10ClF3O and a molecular weight of 310.70 g/mol. Its IUPAC name is 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-[3-chloro-4-(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one
PubChem CID162367186
Molecular FormulaC16H10ClF3O
Molecular Weight310.70 g/mol
Exact Mass310.04
IUPAC Name1-[3-chloro-4-(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one
SMILESO=C(C=Cc1ccccc1)c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C16H10ClF3O/c17-14-10-12(7-8-13(14)16(18,19)20)15(21)9-6-11-4-2-1-3-5-11/h1-10H
InChIKeyMQLWVBSVJPJQAZ-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

1-(3-chloro-4-methylphenyl)-3-phenylprop-2-en-1-one
CID 162367037
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
(E)-1-[2,4-bis(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one
CID 146008661
(E)-1-[3,5-bis[(E)-3-phenylprop-2-enoyl]phenyl]-3-phenylprop-2-en-1-one
CID 639832
(E)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one
CID 146008765
(E)-3-phenyl-1-[3-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 146008205
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide
CID 715676
(E)-1-(3-hydroxyphenyl)-3-phenylprop-2-en-1-one
CID 5356382
(E)-1-(4-tert-butylphenyl)-3-phenylprop-2-en-1-one
CID 6156309
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
1-(4,5-dichloro-2-methylphenyl)-3-phenylprop-2-en-1-one
CID 54190912
1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 2781337

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one?
The IUPAC name of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one (CID 162367186) is 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one is O=C(C=Cc1ccccc1)c1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one?
The InChIKey is MQLWVBSVJPJQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3O/c17-14-10-12(7-8-13(14)16(18,19)20)15(21)9-6-11-4-2-1-3-5-11/h1-10H.
What are the key properties of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one?
1-[3-chloro-4-(trifluoromethyl)phenyl]-3-phenylprop-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-[3-chloro-4-(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 162367186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).