(E)-3-(4-bromo-2-fluorophenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one

C15H8BrF3O — CID 8832402

IUPAC(E)-3-(4-bromo-2-fluorophenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)cc1F)c1cc(F)ccc1F
InChIInChI=1S/C15H8BrF3O/c16-10-3-1-9(14(19)7-10)2-6-15(20)12-8-11(17)4-5-13(12)18/h1-8H/b6-2+
InChIKeyGCVCLZYAOSMTPG-QHHAFSJGSA-N
MW341.13 g/mol
LogP4.76
Rot. Bonds3

About (E)-3-(4-bromo-2-fluorophenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one

(E)-3-(4-bromo-2-fluorophenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one (PubChem CID 8832402) has the molecular formula C15H8BrF3O and a molecular weight of 341.13 g/mol. Its IUPAC name is (E)-3-(4-bromo-2-fluorophenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromo-2-fluorophenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one
PubChem CID8832402
Molecular FormulaC15H8BrF3O
Molecular Weight341.13 g/mol
Exact Mass339.97
IUPAC Name(E)-3-(4-bromo-2-fluorophenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)cc1F)c1cc(F)ccc1F
InChIInChI=1S/C15H8BrF3O/c16-10-3-1-9(14(19)7-10)2-6-15(20)12-8-11(17)4-5-13(12)18/h1-8H/b6-2+
InChIKeyGCVCLZYAOSMTPG-QHHAFSJGSA-N
XLogP4.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.13
LogP ≤ 54.76
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

3-(4-bromophenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one
CID 66667100
3-(4-bromo-2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 78574149
(E)-3-(4-bromo-2-fluorophenyl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 9447988
1-(5-bromo-2-fluorophenyl)-3-phenylprop-2-en-1-one
CID 71848316
(5-bromo-2-fluorophenyl)-(2,5-difluorophenyl)methanone
CID 43337432
(E)-1-(2,5-difluorophenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 8832351
(E)-1-(5-bromo-2-fluorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 75362881
methyl (E)-3-(4-bromo-2-fluorophenyl)prop-2-enoate
CID 18989439
(E)-4-(2,5-difluorophenyl)-4-oxobut-2-enoic acid
CID 10703736
1,5-bis(2,4-difluorophenyl)penta-1,4-dien-3-one
CID 68697765
(E)-1-(2,5-difluorophenyl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 8832346
(E)-3-(2,5-difluorophenyl)-1-(4-fluoro-2-hydroxyphenyl)prop-2-en-1-one
CID 162436453

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromo-2-fluorophenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromo-2-fluorophenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one (CID 8832402) is (E)-3-(4-bromo-2-fluorophenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromo-2-fluorophenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromo-2-fluorophenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(Br)cc1F)c1cc(F)ccc1F.
What is the InChIKey of (E)-3-(4-bromo-2-fluorophenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one?
The InChIKey is GCVCLZYAOSMTPG-QHHAFSJGSA-N. The full InChI is InChI=1S/C15H8BrF3O/c16-10-3-1-9(14(19)7-10)2-6-15(20)12-8-11(17)4-5-13(12)18/h1-8H/b6-2+.
What are the key properties of (E)-3-(4-bromo-2-fluorophenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one?
(E)-3-(4-bromo-2-fluorophenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one has a molecular weight of 341.13 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromo-2-fluorophenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 8832402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).