3-(4-bromophenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one

C15H9BrF2O — CID 66667100

IUPAC3-(4-bromophenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Br)cc1)c1cc(F)ccc1F
InChIInChI=1S/C15H9BrF2O/c16-11-4-1-10(2-5-11)3-8-15(19)13-9-12(17)6-7-14(13)18/h1-9H
InChIKeyORRSOPSWVRVUDB-UHFFFAOYSA-N
MW323.14 g/mol
LogP4.62
Rot. Bonds3

About 3-(4-bromophenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one

3-(4-bromophenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one (PubChem CID 66667100) has the molecular formula C15H9BrF2O and a molecular weight of 323.14 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one
PubChem CID66667100
Molecular FormulaC15H9BrF2O
Molecular Weight323.14 g/mol
Exact Mass321.98
IUPAC Name3-(4-bromophenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Br)cc1)c1cc(F)ccc1F
InChIInChI=1S/C15H9BrF2O/c16-11-4-1-10(2-5-11)3-8-15(19)13-9-12(17)6-7-14(13)18/h1-9H
InChIKeyORRSOPSWVRVUDB-UHFFFAOYSA-N
XLogP4.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.14
LogP ≤ 54.62
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-bromo-2-fluorophenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one
CID 8832402
1-(5-bromo-2-fluorophenyl)-3-phenylprop-2-en-1-one
CID 71848316
(E)-3-(4-bromophenyl)-1-(5-chloro-2-hydroxyphenyl)prop-2-en-1-one
CID 75539269
(E)-4-(2,5-difluorophenyl)-4-oxobut-2-enoic acid
CID 10703736
(E)-1-(2,5-difluorophenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 8832369
(E)-1-(2,4-difluorophenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 8826849
(5-bromo-2-fluorophenyl)-(2,5-difluorophenyl)methanone
CID 43337432
4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate
CID 8826837
(E)-3-(4-bromophenyl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 7973231
(E)-3-(4-bromophenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 75359486
(E)-1-(2,5-difluorophenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 8832351
1,5-bis(4-bromophenyl)penta-1,4-dien-3-one
CID 5127600

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one?
The IUPAC name of 3-(4-bromophenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one (CID 66667100) is 3-(4-bromophenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-bromophenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one?
The canonical SMILES for 3-(4-bromophenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one is O=C(C=Cc1ccc(Br)cc1)c1cc(F)ccc1F.
What is the InChIKey of 3-(4-bromophenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one?
The InChIKey is ORRSOPSWVRVUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF2O/c16-11-4-1-10(2-5-11)3-8-15(19)13-9-12(17)6-7-14(13)18/h1-9H.
What are the key properties of 3-(4-bromophenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one?
3-(4-bromophenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one has a molecular weight of 323.14 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 66667100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).