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

C16H9BrF4O — CID 71900404

IUPAC1-(3-bromo-4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1cccc(C(F)(F)F)c1)c1ccc(F)c(Br)c1
InChIInChI=1S/C16H9BrF4O/c17-13-9-11(5-6-14(13)18)15(22)7-4-10-2-1-3-12(8-10)16(19,20)21/h1-9H
InChIKeyVVCVJXFIGWIXAD-UHFFFAOYSA-N
MW373.14 g/mol
LogP5.50
Rot. Bonds3

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

1-(3-bromo-4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 71900404) has the molecular formula C16H9BrF4O and a molecular weight of 373.14 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID71900404
Molecular FormulaC16H9BrF4O
Molecular Weight373.14 g/mol
Exact Mass371.98
IUPAC Name1-(3-bromo-4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1cccc(C(F)(F)F)c1)c1ccc(F)c(Br)c1
InChIInChI=1S/C16H9BrF4O/c17-13-9-11(5-6-14(13)18)15(22)7-4-10-2-1-3-12(8-10)16(19,20)21/h1-9H
InChIKeyVVCVJXFIGWIXAD-UHFFFAOYSA-N
XLogP5.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.14
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3-bromo-4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-methoxy-4-methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 75923438
(E)-1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 53310694
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
(E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 18270574
N-methyl-4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]benzenesulfonamide
CID 9448154
(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride
CID 5375564
(E)-1-(4-morpholin-4-ylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6310320
(E)-3-(3-chlorophenyl)-1-(3,4-difluorophenyl)prop-2-en-1-one
CID 8826736
(E)-N-(4-bromo-2-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 16552812
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 75849829
4-[3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzonitrile
CID 5145404

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 71900404) is 1-(3-bromo-4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(C=Cc1cccc(C(F)(F)F)c1)c1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is VVCVJXFIGWIXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrF4O/c17-13-9-11(5-6-14(13)18)15(22)7-4-10-2-1-3-12(8-10)16(19,20)21/h1-9H.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
1-(3-bromo-4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 373.14 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 71900404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).