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

C15H9BrF2O2 — CID 69053713

IUPAC1-(4-bromophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(C=Cc1cc(F)c(O)c(F)c1)c1ccc(Br)cc1
InChIInChI=1S/C15H9BrF2O2/c16-11-4-2-10(3-5-11)14(19)6-1-9-7-12(17)15(20)13(18)8-9/h1-8,20H
InChIKeyXJTNFNPERFLFPE-UHFFFAOYSA-N
MW339.14 g/mol
LogP4.33
Rot. Bonds3

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

1-(4-bromophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 69053713) has the molecular formula C15H9BrF2O2 and a molecular weight of 339.14 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)prop-2-en-1-one
PubChem CID69053713
Molecular FormulaC15H9BrF2O2
Molecular Weight339.14 g/mol
Exact Mass337.98
IUPAC Name1-(4-bromophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(C=Cc1cc(F)c(O)c(F)c1)c1ccc(Br)cc1
InChIInChI=1S/C15H9BrF2O2/c16-11-4-2-10(3-5-11)14(19)6-1-9-7-12(17)15(20)13(18)8-9/h1-8,20H
InChIKeyXJTNFNPERFLFPE-UHFFFAOYSA-N
XLogP4.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.14
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 66704273
(E)-3-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-1-(4-bromophenyl)prop-2-en-1-one;hydrochloride
CID 6519527
3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 3733090
(E)-1-(4-bromophenyl)-3-(3-iodophenyl)prop-2-en-1-one
CID 6016259
(E)-1-(4-methylsulfanylphenyl)-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
CID 19824628
(Z)-3-(3,5-difluoro-4-hydroxyphenyl)prop-2-enamide
CID 55267922
(Z)-3-[4-[bis(2-hydroxyethyl)amino]-3,5-dichlorophenyl]-1-(4-bromophenyl)prop-2-en-1-one
CID 58690652
1-(4-bromophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
CID 4815851
(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5357659
(E)-1-(4-bromophenyl)-3-(4-ethylphenyl)prop-2-en-1-one
CID 19541409
3-(4-bromo-2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 78574149
(E)-3-(4-bromophenyl)-1-[4-(N-methylanilino)phenyl]prop-2-en-1-one
CID 7125888

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(4-bromophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)prop-2-en-1-one (CID 69053713) is 1-(4-bromophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-bromophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)prop-2-en-1-one is O=C(C=Cc1cc(F)c(O)c(F)c1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is XJTNFNPERFLFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF2O2/c16-11-4-2-10(3-5-11)14(19)6-1-9-7-12(17)15(20)13(18)8-9/h1-8,20H.
What are the key properties of 1-(4-bromophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)prop-2-en-1-one?
1-(4-bromophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 339.14 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 69053713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).