3-(4-bromophenyl)-2-fluoro-3-hydroxy-1-(4-methylphenyl)-3-phenylpropan-1-one

C22H18BrFO2 — CID 132850441

IUPAC3-(4-bromophenyl)-2-fluoro-3-hydroxy-1-(4-methylphenyl)-3-phenylpropan-1-one
SMILESCc1ccc(C(=O)C(F)C(O)(c2ccccc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H18BrFO2/c1-15-7-9-16(10-8-15)20(25)21(24)22(26,17-5-3-2-4-6-17)18-11-13-19(23)14-12-18/h2-14,21,26H,1H3
InChIKeyIGFQARIHWMUKIZ-UHFFFAOYSA-N
MW413.29 g/mol
LogP5.21
Rot. Bonds5

About 3-(4-bromophenyl)-2-fluoro-3-hydroxy-1-(4-methylphenyl)-3-phenylpropan-1-one

3-(4-bromophenyl)-2-fluoro-3-hydroxy-1-(4-methylphenyl)-3-phenylpropan-1-one (PubChem CID 132850441) has the molecular formula C22H18BrFO2 and a molecular weight of 413.29 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-fluoro-3-hydroxy-1-(4-methylphenyl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-fluoro-3-hydroxy-1-(4-methylphenyl)-3-phenylpropan-1-one
PubChem CID132850441
Molecular FormulaC22H18BrFO2
Molecular Weight413.29 g/mol
Exact Mass412.05
IUPAC Name3-(4-bromophenyl)-2-fluoro-3-hydroxy-1-(4-methylphenyl)-3-phenylpropan-1-one
SMILESCc1ccc(C(=O)C(F)C(O)(c2ccccc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H18BrFO2/c1-15-7-9-16(10-8-15)20(25)21(24)22(26,17-5-3-2-4-6-17)18-11-13-19(23)14-12-18/h2-14,21,26H,1H3
InChIKeyIGFQARIHWMUKIZ-UHFFFAOYSA-N
XLogP5.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.29
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-Bromophenyl)benzoic acid
CID 2818388
4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(2-fluorophenyl)prop-2-enoyl]benzoic acid
CID 52949092
2-[2-[2-[4-[3-(4-Bromophenyl)propanoyl]phenyl]acetyl]phenyl]benzoic acid
CID 464238
[(3E)-3-[(4-bromophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone
CID 127049329
(E)-4-(3-(4-Bromophenyl)-3-oxoprop-1-en-1-yl)benzoic acid
CID 5807609
2-[(4-Bromophenyl)-hydroxy-methyl]-3-methyl-naphthalene-1,4-dione
CID 54671543
3-((1,1'-Biphenyl)-4-yl)-3-(4-bromophenyl)-3-hydroxypropanoic acid
CID 3054481
1-Propanone, 3-(4-bromophenyl)-2,2-dimethyl-3-hydroxy-1-phenyl-
CID 3059018
4-[(E)-3-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid
CID 52944629
3-(4-Bromophenyl)-2,2-difluoro-3-hydroxy-1-phenylpropan-1-one
CID 102133002
2-[3-(4-Bromophenyl)propyl]-3-hydroxy-naphthalene-1,4-dione
CID 502600
4,4,4-Trifluoro-3-hydroxy-1-(4-methylphenyl)-3-phenylbutan-1-one
CID 4339595

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-fluoro-3-hydroxy-1-(4-methylphenyl)-3-phenylpropan-1-one?
The IUPAC name of 3-(4-bromophenyl)-2-fluoro-3-hydroxy-1-(4-methylphenyl)-3-phenylpropan-1-one (CID 132850441) is 3-(4-bromophenyl)-2-fluoro-3-hydroxy-1-(4-methylphenyl)-3-phenylpropan-1-one.
What is the SMILES notation for 3-(4-bromophenyl)-2-fluoro-3-hydroxy-1-(4-methylphenyl)-3-phenylpropan-1-one?
The canonical SMILES for 3-(4-bromophenyl)-2-fluoro-3-hydroxy-1-(4-methylphenyl)-3-phenylpropan-1-one is Cc1ccc(C(=O)C(F)C(O)(c2ccccc2)c2ccc(Br)cc2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-2-fluoro-3-hydroxy-1-(4-methylphenyl)-3-phenylpropan-1-one?
The InChIKey is IGFQARIHWMUKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrFO2/c1-15-7-9-16(10-8-15)20(25)21(24)22(26,17-5-3-2-4-6-17)18-11-13-19(23)14-12-18/h2-14,21,26H,1H3.
What are the key properties of 3-(4-bromophenyl)-2-fluoro-3-hydroxy-1-(4-methylphenyl)-3-phenylpropan-1-one?
3-(4-bromophenyl)-2-fluoro-3-hydroxy-1-(4-methylphenyl)-3-phenylpropan-1-one has a molecular weight of 413.29 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-fluoro-3-hydroxy-1-(4-methylphenyl)-3-phenylpropan-1-one is sourced from PubChem (CID 132850441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).