2-(3,4-dimethylphenyl)-1-(2,3,4-trifluorophenyl)ethanone

C16H13F3O — CID 62963933

IUPAC2-(3,4-dimethylphenyl)-1-(2,3,4-trifluorophenyl)ethanone
SMILESCc1ccc(CC(=O)c2ccc(F)c(F)c2F)cc1C
InChIInChI=1S/C16H13F3O/c1-9-3-4-11(7-10(9)2)8-14(20)12-5-6-13(17)16(19)15(12)18/h3-7H,8H2,1-2H3
InChIKeyMSPCWAKSECSWAO-UHFFFAOYSA-N
MW278.27 g/mol
LogP4.15
Rot. Bonds3

About 2-(3,4-dimethylphenyl)-1-(2,3,4-trifluorophenyl)ethanone

2-(3,4-dimethylphenyl)-1-(2,3,4-trifluorophenyl)ethanone (PubChem CID 62963933) has the molecular formula C16H13F3O and a molecular weight of 278.27 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-1-(2,3,4-trifluorophenyl)ethanone.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-1-(2,3,4-trifluorophenyl)ethanone
PubChem CID62963933
Molecular FormulaC16H13F3O
Molecular Weight278.27 g/mol
Exact Mass278.09
IUPAC Name2-(3,4-dimethylphenyl)-1-(2,3,4-trifluorophenyl)ethanone
SMILESCc1ccc(CC(=O)c2ccc(F)c(F)c2F)cc1C
InChIInChI=1S/C16H13F3O/c1-9-3-4-11(7-10(9)2)8-14(20)12-5-6-13(17)16(19)15(12)18/h3-7H,8H2,1-2H3
InChIKeyMSPCWAKSECSWAO-UHFFFAOYSA-N
XLogP4.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 54.15
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

2-(4-chlorophenyl)-1-(2,3,4-trifluorophenyl)ethanone
CID 62964096
1-(3-chloro-2-fluorophenyl)-2-(3,4-dimethylphenyl)ethanone
CID 64714143
2-(3,5-difluorophenyl)-1-(2,3,4-trifluorophenyl)ethanone
CID 62964616
2-(3,4-dimethylphenyl)-1-(4-fluoro-3,5-dimethylphenyl)ethanone
CID 65299275
1-(4-chloro-2-methoxyphenyl)-2-(3,4-dimethylphenyl)ethanone
CID 63527693
1-(2,3-difluoro-4-methylphenyl)-2-phenylethanone
CID 107512541
1-(2,4-dibromophenyl)-2-(3,4-dimethylphenyl)ethanone
CID 114019091
2-(2-amino-4-pyridinyl)-1-(2,3,4-trifluorophenyl)ethanone
CID 114017886
2-(4-chloro-3-fluorophenyl)-1-(5-chloro-2-methylphenyl)ethanone
CID 107890538
2-(2-chloro-4-methylphenyl)-1-(2,3,4-trifluorophenyl)ethanone
CID 106865501
1-(2-bromo-3,4-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 107538015
2-(4-chloro-3-fluorophenyl)-1-(2-fluoro-3-methylphenyl)ethanone
CID 114012654

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-1-(2,3,4-trifluorophenyl)ethanone?
The IUPAC name of 2-(3,4-dimethylphenyl)-1-(2,3,4-trifluorophenyl)ethanone (CID 62963933) is 2-(3,4-dimethylphenyl)-1-(2,3,4-trifluorophenyl)ethanone.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-1-(2,3,4-trifluorophenyl)ethanone?
The canonical SMILES for 2-(3,4-dimethylphenyl)-1-(2,3,4-trifluorophenyl)ethanone is Cc1ccc(CC(=O)c2ccc(F)c(F)c2F)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-1-(2,3,4-trifluorophenyl)ethanone?
The InChIKey is MSPCWAKSECSWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O/c1-9-3-4-11(7-10(9)2)8-14(20)12-5-6-13(17)16(19)15(12)18/h3-7H,8H2,1-2H3.
What are the key properties of 2-(3,4-dimethylphenyl)-1-(2,3,4-trifluorophenyl)ethanone?
2-(3,4-dimethylphenyl)-1-(2,3,4-trifluorophenyl)ethanone has a molecular weight of 278.27 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-1-(2,3,4-trifluorophenyl)ethanone is sourced from PubChem (CID 62963933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).