1-(3,5-dimethylphenyl)-2,2,2-trifluoroethanone

C10H9F3O — CID 2758667

IUPAC1-(3,5-dimethylphenyl)-2,2,2-trifluoroethanone
SMILESCc1cc(C)cc(C(=O)C(F)(F)F)c1
InChIInChI=1S/C10H9F3O/c1-6-3-7(2)5-8(4-6)9(14)10(11,12)13/h3-5H,1-2H3
InChIKeySOGZINXNLJBXMX-UHFFFAOYSA-N
MW202.17 g/mol
LogP3.05
Rot. Bonds1

About 1-(3,5-dimethylphenyl)-2,2,2-trifluoroethanone

1-(3,5-dimethylphenyl)-2,2,2-trifluoroethanone (PubChem CID 2758667) has the molecular formula C10H9F3O and a molecular weight of 202.17 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2,2,2-trifluoroethanone
PubChem CID2758667
Molecular FormulaC10H9F3O
Molecular Weight202.17 g/mol
Exact Mass202.06
IUPAC Name1-(3,5-dimethylphenyl)-2,2,2-trifluoroethanone
SMILESCc1cc(C)cc(C(=O)C(F)(F)F)c1
InChIInChI=1S/C10H9F3O/c1-6-3-7(2)5-8(4-6)9(14)10(11,12)13/h3-5H,1-2H3
InChIKeySOGZINXNLJBXMX-UHFFFAOYSA-N
XLogP3.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.17
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(3,5-dimethylphenyl)-2,2,2-trifluoroethanone (CID 2758667) is 1-(3,5-dimethylphenyl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2,2,2-trifluoroethanone is Cc1cc(C)cc(C(=O)C(F)(F)F)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2,2,2-trifluoroethanone?
The InChIKey is SOGZINXNLJBXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O/c1-6-3-7(2)5-8(4-6)9(14)10(11,12)13/h3-5H,1-2H3.
What are the key properties of 1-(3,5-dimethylphenyl)-2,2,2-trifluoroethanone?
1-(3,5-dimethylphenyl)-2,2,2-trifluoroethanone has a molecular weight of 202.17 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 2758667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).