1-(4-bromophenyl)-1-(2-methylphenyl)-3-(2,3,5-trifluorophenyl)propan-2-one

C22H16BrF3O — CID 123573993

IUPAC1-(4-bromophenyl)-1-(2-methylphenyl)-3-(2,3,5-trifluorophenyl)propan-2-one
SMILESCc1ccccc1C(C(=O)Cc1cc(F)cc(F)c1F)c1ccc(Br)cc1
InChIInChI=1S/C22H16BrF3O/c1-13-4-2-3-5-18(13)21(14-6-8-16(23)9-7-14)20(27)11-15-10-17(24)12-19(25)22(15)26/h2-10,12,21H,11H2,1H3
InChIKeyVTFLTTCOLRZAIJ-UHFFFAOYSA-N
MW433.27 g/mol
LogP6.12
Rot. Bonds5

About 1-(4-bromophenyl)-1-(2-methylphenyl)-3-(2,3,5-trifluorophenyl)propan-2-one

1-(4-bromophenyl)-1-(2-methylphenyl)-3-(2,3,5-trifluorophenyl)propan-2-one (PubChem CID 123573993) has the molecular formula C22H16BrF3O and a molecular weight of 433.27 g/mol. Its IUPAC name is 1-(4-bromophenyl)-1-(2-methylphenyl)-3-(2,3,5-trifluorophenyl)propan-2-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-1-(2-methylphenyl)-3-(2,3,5-trifluorophenyl)propan-2-one
PubChem CID123573993
Molecular FormulaC22H16BrF3O
Molecular Weight433.27 g/mol
Exact Mass432.03
IUPAC Name1-(4-bromophenyl)-1-(2-methylphenyl)-3-(2,3,5-trifluorophenyl)propan-2-one
SMILESCc1ccccc1C(C(=O)Cc1cc(F)cc(F)c1F)c1ccc(Br)cc1
InChIInChI=1S/C22H16BrF3O/c1-13-4-2-3-5-18(13)21(14-6-8-16(23)9-7-14)20(27)11-15-10-17(24)12-19(25)22(15)26/h2-10,12,21H,11H2,1H3
InChIKeyVTFLTTCOLRZAIJ-UHFFFAOYSA-N
XLogP6.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.27
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-1-(2-methylphenyl)-3-pyridin-4-ylpropan-2-one
CID 123290387
1,3-bis(2-methylphenyl)-1-phenylpropan-2-one
CID 15504285
3-(4-bromophenyl)-1-(2,5-difluorophenyl)-3-(2-methylphenyl)propan-1-one
CID 67015511
3-(4-bromophenyl)-3-(2-methylphenyl)propanoic acid
CID 67015622
1-(4-fluoro-3-methylphenyl)-1-(2-fluorophenyl)propan-2-one
CID 69039789
3-(3-bromo-5-fluorophenyl)-2-(2-methylphenyl)propanoic acid
CID 79701593
1-bromo-4-[bromo-(2-methylphenyl)methyl]benzene
CID 63439600
1-bromo-4-[1-(2-methylphenyl)ethyl]benzene
CID 71518832
(4-bromo-2-fluorophenyl)-(2-methylphenyl)methanol
CID 63894705
(5-bromo-2-fluorophenyl)-(2-methylphenyl)methanol
CID 63894128
3-(4-bromo-2-fluorophenyl)-2-(2-methylphenyl)propan-1-ol
CID 79418016
4-amino-1-(5-bromo-2-fluorophenyl)-3-phenylbutan-2-one
CID 116567136

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-1-(2-methylphenyl)-3-(2,3,5-trifluorophenyl)propan-2-one?
The IUPAC name of 1-(4-bromophenyl)-1-(2-methylphenyl)-3-(2,3,5-trifluorophenyl)propan-2-one (CID 123573993) is 1-(4-bromophenyl)-1-(2-methylphenyl)-3-(2,3,5-trifluorophenyl)propan-2-one.
What is the SMILES notation for 1-(4-bromophenyl)-1-(2-methylphenyl)-3-(2,3,5-trifluorophenyl)propan-2-one?
The canonical SMILES for 1-(4-bromophenyl)-1-(2-methylphenyl)-3-(2,3,5-trifluorophenyl)propan-2-one is Cc1ccccc1C(C(=O)Cc1cc(F)cc(F)c1F)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-1-(2-methylphenyl)-3-(2,3,5-trifluorophenyl)propan-2-one?
The InChIKey is VTFLTTCOLRZAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrF3O/c1-13-4-2-3-5-18(13)21(14-6-8-16(23)9-7-14)20(27)11-15-10-17(24)12-19(25)22(15)26/h2-10,12,21H,11H2,1H3.
What are the key properties of 1-(4-bromophenyl)-1-(2-methylphenyl)-3-(2,3,5-trifluorophenyl)propan-2-one?
1-(4-bromophenyl)-1-(2-methylphenyl)-3-(2,3,5-trifluorophenyl)propan-2-one has a molecular weight of 433.27 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-1-(2-methylphenyl)-3-(2,3,5-trifluorophenyl)propan-2-one is sourced from PubChem (CID 123573993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).