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

C17H13F3O — CID 162367173

IUPAC1-[2-methyl-3-(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one
SMILESCc1c(C(=O)C=Cc2ccccc2)cccc1C(F)(F)F
InChIInChI=1S/C17H13F3O/c1-12-14(8-5-9-15(12)17(18,19)20)16(21)11-10-13-6-3-2-4-7-13/h2-11H,1H3
InChIKeyYCALZPIGTUYJGV-UHFFFAOYSA-N
MW290.28 g/mol
LogP4.91
Rot. Bonds3

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

1-[2-methyl-3-(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one (PubChem CID 162367173) has the molecular formula C17H13F3O and a molecular weight of 290.28 g/mol. Its IUPAC name is 1-[2-methyl-3-(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-[2-methyl-3-(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one
PubChem CID162367173
Molecular FormulaC17H13F3O
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Name1-[2-methyl-3-(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one
SMILESCc1c(C(=O)C=Cc2ccccc2)cccc1C(F)(F)F
InChIInChI=1S/C17H13F3O/c1-12-14(8-5-9-15(12)17(18,19)20)16(21)11-10-13-6-3-2-4-7-13/h2-11H,1H3
InChIKeyYCALZPIGTUYJGV-UHFFFAOYSA-N
XLogP4.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 54.91
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)-3-(4-aminophenyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 116605786
(E)-N-hydroxy-3-[4-[(E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]prop-2-enamide
CID 11674929
(E)-1-[2,4-bis(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one
CID 146008661
1-[2,3-bis(3-phenylprop-2-enoyl)phenyl]-3-phenylprop-2-en-1-one
CID 142713013
2-methyl-3-(trifluoromethyl)benzenecarbothioic S-acid
CID 54402075
(E)-3-(3-nitrophenyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 8853878
N,2-dimethyl-3-(trifluoromethyl)benzamide
CID 67627642
2-methyl-1-[2-methyl-3-(trifluoromethyl)phenyl]propan-1-one
CID 146009043
(E)-1-(2-methylphenyl)-3-[3-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 58692940
1-[2-methyl-3-(trifluoromethyl)phenyl]-3-phenylpropan-1-one
CID 146009091
methyl 2-[(E)-3-phenylprop-2-enoyl]benzoate
CID 10333131
N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]-2-(trifluoromethyl)benzamide
CID 108573647

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-3-(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one?
The IUPAC name of 1-[2-methyl-3-(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one (CID 162367173) is 1-[2-methyl-3-(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-[2-methyl-3-(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-[2-methyl-3-(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one is Cc1c(C(=O)C=Cc2ccccc2)cccc1C(F)(F)F.
What is the InChIKey of 1-[2-methyl-3-(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one?
The InChIKey is YCALZPIGTUYJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3O/c1-12-14(8-5-9-15(12)17(18,19)20)16(21)11-10-13-6-3-2-4-7-13/h2-11H,1H3.
What are the key properties of 1-[2-methyl-3-(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one?
1-[2-methyl-3-(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one has a molecular weight of 290.28 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-3-(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 162367173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).