bis[3-methyl-2-(trifluoromethyl)phenyl]methanone

C17H12F6O — CID 139698418

IUPACbis[3-methyl-2-(trifluoromethyl)phenyl]methanone
SMILESCc1cccc(C(=O)c2cccc(C)c2C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C17H12F6O/c1-9-5-3-7-11(13(9)16(18,19)20)15(24)12-8-4-6-10(2)14(12)17(21,22)23/h3-8H,1-2H3
InChIKeyJBMLWWIRKLQFFL-UHFFFAOYSA-N
MW346.27 g/mol
LogP5.57
Rot. Bonds2

About bis[3-methyl-2-(trifluoromethyl)phenyl]methanone

bis[3-methyl-2-(trifluoromethyl)phenyl]methanone (PubChem CID 139698418) has the molecular formula C17H12F6O and a molecular weight of 346.27 g/mol. Its IUPAC name is bis[3-methyl-2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Namebis[3-methyl-2-(trifluoromethyl)phenyl]methanone
PubChem CID139698418
Molecular FormulaC17H12F6O
Molecular Weight346.27 g/mol
Exact Mass346.08
IUPAC Namebis[3-methyl-2-(trifluoromethyl)phenyl]methanone
SMILESCc1cccc(C(=O)c2cccc(C)c2C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C17H12F6O/c1-9-5-3-7-11(13(9)16(18,19)20)15(24)12-8-4-6-10(2)14(12)17(21,22)23/h3-8H,1-2H3
InChIKeyJBMLWWIRKLQFFL-UHFFFAOYSA-N
XLogP5.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.27
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of bis[3-methyl-2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of bis[3-methyl-2-(trifluoromethyl)phenyl]methanone (CID 139698418) is bis[3-methyl-2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for bis[3-methyl-2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for bis[3-methyl-2-(trifluoromethyl)phenyl]methanone is Cc1cccc(C(=O)c2cccc(C)c2C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of bis[3-methyl-2-(trifluoromethyl)phenyl]methanone?
The InChIKey is JBMLWWIRKLQFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6O/c1-9-5-3-7-11(13(9)16(18,19)20)15(24)12-8-4-6-10(2)14(12)17(21,22)23/h3-8H,1-2H3.
What are the key properties of bis[3-methyl-2-(trifluoromethyl)phenyl]methanone?
bis[3-methyl-2-(trifluoromethyl)phenyl]methanone has a molecular weight of 346.27 g/mol, XLogP of 5.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-methyl-2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 139698418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).