2-methyl-1-phenyl-3-(2,3,4-trifluorophenyl)propan-1-one

C16H13F3O — CID 176897876

IUPAC2-methyl-1-phenyl-3-(2,3,4-trifluorophenyl)propan-1-one
SMILESCC(Cc1ccc(F)c(F)c1F)C(=O)c1ccccc1
InChIInChI=1S/C16H13F3O/c1-10(16(20)11-5-3-2-4-6-11)9-12-7-8-13(17)15(19)14(12)18/h2-8,10H,9H2,1H3
InChIKeySTNMWYNTROFUSD-UHFFFAOYSA-N
MW278.27 g/mol
LogP4.17
Rot. Bonds4

About 2-methyl-1-phenyl-3-(2,3,4-trifluorophenyl)propan-1-one

2-methyl-1-phenyl-3-(2,3,4-trifluorophenyl)propan-1-one (PubChem CID 176897876) has the molecular formula C16H13F3O and a molecular weight of 278.27 g/mol. Its IUPAC name is 2-methyl-1-phenyl-3-(2,3,4-trifluorophenyl)propan-1-one.

Molecular Properties

Compound Name2-methyl-1-phenyl-3-(2,3,4-trifluorophenyl)propan-1-one
PubChem CID176897876
Molecular FormulaC16H13F3O
Molecular Weight278.27 g/mol
Exact Mass278.09
IUPAC Name2-methyl-1-phenyl-3-(2,3,4-trifluorophenyl)propan-1-one
SMILESCC(Cc1ccc(F)c(F)c1F)C(=O)c1ccccc1
InChIInChI=1S/C16H13F3O/c1-10(16(20)11-5-3-2-4-6-11)9-12-7-8-13(17)15(19)14(12)18/h2-8,10H,9H2,1H3
InChIKeySTNMWYNTROFUSD-UHFFFAOYSA-N
XLogP4.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-(5-chloro-2-methoxyphenyl)-2-methyl-1-phenylpropan-1-one
CID 104844961
3-(2,3-difluorophenyl)-2-methylpropanoic acid
CID 61130457
3-(3-bromo-2,4-difluorophenyl)-2-methylpropanoic acid
CID 84811503
3-(2,3-difluoro-4-hydroxyphenyl)-2-methylpropanoic acid
CID 117307764
3-methyl-4-oxo-4-phenylbutanoic acid
CID 12559087
(3S)-3-methyl-4-oxo-4-phenylbutanoic acid
CID 51900528
potassium trifluoro-(2-methyl-3-oxo-3-phenylpropyl)boranuide
CID 25215129
3-(2,6-dichlorophenyl)-2-methyl-1-phenylpropan-1-one
CID 113460047
2-methyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 104845048
5,5,5-trifluoro-2,4-dimethyl-1-phenylpentan-1-one
CID 54076054
1,3-bis(4-chlorophenyl)-2-methylpropan-1-one
CID 86090557
2-methyl-1,4-diphenylbutan-1-one
CID 11413736

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-phenyl-3-(2,3,4-trifluorophenyl)propan-1-one?
The IUPAC name of 2-methyl-1-phenyl-3-(2,3,4-trifluorophenyl)propan-1-one (CID 176897876) is 2-methyl-1-phenyl-3-(2,3,4-trifluorophenyl)propan-1-one.
What is the SMILES notation for 2-methyl-1-phenyl-3-(2,3,4-trifluorophenyl)propan-1-one?
The canonical SMILES for 2-methyl-1-phenyl-3-(2,3,4-trifluorophenyl)propan-1-one is CC(Cc1ccc(F)c(F)c1F)C(=O)c1ccccc1.
What is the InChIKey of 2-methyl-1-phenyl-3-(2,3,4-trifluorophenyl)propan-1-one?
The InChIKey is STNMWYNTROFUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O/c1-10(16(20)11-5-3-2-4-6-11)9-12-7-8-13(17)15(19)14(12)18/h2-8,10H,9H2,1H3.
What are the key properties of 2-methyl-1-phenyl-3-(2,3,4-trifluorophenyl)propan-1-one?
2-methyl-1-phenyl-3-(2,3,4-trifluorophenyl)propan-1-one has a molecular weight of 278.27 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-phenyl-3-(2,3,4-trifluorophenyl)propan-1-one is sourced from PubChem (CID 176897876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).