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

C16H13F3O — CID 105099017

IUPAC3-(2-methylphenyl)-1-(2,3,4-trifluorophenyl)propan-1-one
SMILESCc1ccccc1CCC(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C16H13F3O/c1-10-4-2-3-5-11(10)6-9-14(20)12-7-8-13(17)16(19)15(12)18/h2-5,7-8H,6,9H2,1H3
InChIKeySPNGNWDHRBLRDB-UHFFFAOYSA-N
MW278.27 g/mol
LogP4.23
Rot. Bonds4

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

3-(2-methylphenyl)-1-(2,3,4-trifluorophenyl)propan-1-one (PubChem CID 105099017) has the molecular formula C16H13F3O and a molecular weight of 278.27 g/mol. Its IUPAC name is 3-(2-methylphenyl)-1-(2,3,4-trifluorophenyl)propan-1-one.

Molecular Properties

Compound Name3-(2-methylphenyl)-1-(2,3,4-trifluorophenyl)propan-1-one
PubChem CID105099017
Molecular FormulaC16H13F3O
Molecular Weight278.27 g/mol
Exact Mass278.09
IUPAC Name3-(2-methylphenyl)-1-(2,3,4-trifluorophenyl)propan-1-one
SMILESCc1ccccc1CCC(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C16H13F3O/c1-10-4-2-3-5-11(10)6-9-14(20)12-7-8-13(17)16(19)15(12)18/h2-5,7-8H,6,9H2,1H3
InChIKeySPNGNWDHRBLRDB-UHFFFAOYSA-N
XLogP4.23
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 ≤ 54.23
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

1-(2-hydroxyphenyl)-3-(2-methylphenyl)propan-1-one
CID 90102883
2-(2-fluorophenyl)-1-(2,3,4-trifluorophenyl)ethanone
CID 55157525
2-(2-bromophenyl)-1-(2,3,4-trifluorophenyl)ethanone
CID 62963763
1,5-bis(2-methylphenyl)pentan-3-one
CID 15191871
3-(2-methylphenyl)-1-(4-methyl-3-pyridinyl)propan-1-one
CID 105113496
1-(2,4-difluorophenyl)-3-(2,3-dimethylphenyl)propan-1-one
CID 24726261
4-hydroxy-1-(2,3,4-trifluorophenyl)butan-1-one
CID 106677471
2-(3,4-dimethylphenyl)-1-(2,3,4-trifluorophenyl)ethanone
CID 62963933
1-(3-fluoro-4-methoxyphenyl)-3-(2-methylphenyl)propan-1-one
CID 91755550
1-(4-bromo-2-fluorophenyl)-3-(2,3-dimethylphenyl)propan-1-one
CID 24726252
4-methoxy-1-(2,3,4-trifluorophenyl)butan-1-one
CID 65092549
1-(2,3,4-trifluorophenyl)pent-4-yn-1-one
CID 114972807

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-1-(2,3,4-trifluorophenyl)propan-1-one?
The IUPAC name of 3-(2-methylphenyl)-1-(2,3,4-trifluorophenyl)propan-1-one (CID 105099017) is 3-(2-methylphenyl)-1-(2,3,4-trifluorophenyl)propan-1-one.
What is the SMILES notation for 3-(2-methylphenyl)-1-(2,3,4-trifluorophenyl)propan-1-one?
The canonical SMILES for 3-(2-methylphenyl)-1-(2,3,4-trifluorophenyl)propan-1-one is Cc1ccccc1CCC(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of 3-(2-methylphenyl)-1-(2,3,4-trifluorophenyl)propan-1-one?
The InChIKey is SPNGNWDHRBLRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O/c1-10-4-2-3-5-11(10)6-9-14(20)12-7-8-13(17)16(19)15(12)18/h2-5,7-8H,6,9H2,1H3.
What are the key properties of 3-(2-methylphenyl)-1-(2,3,4-trifluorophenyl)propan-1-one?
3-(2-methylphenyl)-1-(2,3,4-trifluorophenyl)propan-1-one has a molecular weight of 278.27 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-1-(2,3,4-trifluorophenyl)propan-1-one is sourced from PubChem (CID 105099017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).