1,1,1-trifluoro-3-(2,4,6-trimethylphenyl)propan-2-one

C12H13F3O — CID 62962054

IUPAC1,1,1-trifluoro-3-(2,4,6-trimethylphenyl)propan-2-one
SMILESCc1cc(C)c(CC(=O)C(F)(F)F)c(C)c1
InChIInChI=1S/C12H13F3O/c1-7-4-8(2)10(9(3)5-7)6-11(16)12(13,14)15/h4-5H,6H2,1-3H3
InChIKeyVRFBJPJSPXSNOK-UHFFFAOYSA-N
MW230.23 g/mol
LogP3.29
Rot. Bonds2

About 1,1,1-trifluoro-3-(2,4,6-trimethylphenyl)propan-2-one

1,1,1-trifluoro-3-(2,4,6-trimethylphenyl)propan-2-one (PubChem CID 62962054) has the molecular formula C12H13F3O and a molecular weight of 230.23 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(2,4,6-trimethylphenyl)propan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(2,4,6-trimethylphenyl)propan-2-one
PubChem CID62962054
Molecular FormulaC12H13F3O
Molecular Weight230.23 g/mol
Exact Mass230.09
IUPAC Name1,1,1-trifluoro-3-(2,4,6-trimethylphenyl)propan-2-one
SMILESCc1cc(C)c(CC(=O)C(F)(F)F)c(C)c1
InChIInChI=1S/C12H13F3O/c1-7-4-8(2)10(9(3)5-7)6-11(16)12(13,14)15/h4-5H,6H2,1-3H3
InChIKeyVRFBJPJSPXSNOK-UHFFFAOYSA-N
XLogP3.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1,1,1-trifluoro-3-(2,4,6-trimethylphenyl)propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(2,4,6-trimethylphenyl)propan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-(2,4,6-trimethylphenyl)propan-2-one (CID 62962054) is 1,1,1-trifluoro-3-(2,4,6-trimethylphenyl)propan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-(2,4,6-trimethylphenyl)propan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-(2,4,6-trimethylphenyl)propan-2-one is Cc1cc(C)c(CC(=O)C(F)(F)F)c(C)c1.
What is the InChIKey of 1,1,1-trifluoro-3-(2,4,6-trimethylphenyl)propan-2-one?
The InChIKey is VRFBJPJSPXSNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O/c1-7-4-8(2)10(9(3)5-7)6-11(16)12(13,14)15/h4-5H,6H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-3-(2,4,6-trimethylphenyl)propan-2-one?
1,1,1-trifluoro-3-(2,4,6-trimethylphenyl)propan-2-one has a molecular weight of 230.23 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(2,4,6-trimethylphenyl)propan-2-one is sourced from PubChem (CID 62962054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).