1-[2,6-difluoro-3-(3-methylphenyl)phenyl]-2,2,2-trifluoroethanone

C15H9F5O — CID 58068002

IUPAC1-[2,6-difluoro-3-(3-methylphenyl)phenyl]-2,2,2-trifluoroethanone
SMILESCc1cccc(-c2ccc(F)c(C(=O)C(F)(F)F)c2F)c1
InChIInChI=1S/C15H9F5O/c1-8-3-2-4-9(7-8)10-5-6-11(16)12(13(10)17)14(21)15(18,19)20/h2-7H,1H3
InChIKeyDTZUSNCMUWXLPO-UHFFFAOYSA-N
MW300.23 g/mol
LogP4.69
Rot. Bonds2

About 1-[2,6-difluoro-3-(3-methylphenyl)phenyl]-2,2,2-trifluoroethanone

1-[2,6-difluoro-3-(3-methylphenyl)phenyl]-2,2,2-trifluoroethanone (PubChem CID 58068002) has the molecular formula C15H9F5O and a molecular weight of 300.23 g/mol. Its IUPAC name is 1-[2,6-difluoro-3-(3-methylphenyl)phenyl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[2,6-difluoro-3-(3-methylphenyl)phenyl]-2,2,2-trifluoroethanone
PubChem CID58068002
Molecular FormulaC15H9F5O
Molecular Weight300.23 g/mol
Exact Mass300.06
IUPAC Name1-[2,6-difluoro-3-(3-methylphenyl)phenyl]-2,2,2-trifluoroethanone
SMILESCc1cccc(-c2ccc(F)c(C(=O)C(F)(F)F)c2F)c1
InChIInChI=1S/C15H9F5O/c1-8-3-2-4-9(7-8)10-5-6-11(16)12(13(10)17)14(21)15(18,19)20/h2-7H,1H3
InChIKeyDTZUSNCMUWXLPO-UHFFFAOYSA-N
XLogP4.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-difluoro-3-(3-methylphenyl)phenyl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[2,6-difluoro-3-(3-methylphenyl)phenyl]-2,2,2-trifluoroethanone (CID 58068002) is 1-[2,6-difluoro-3-(3-methylphenyl)phenyl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[2,6-difluoro-3-(3-methylphenyl)phenyl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[2,6-difluoro-3-(3-methylphenyl)phenyl]-2,2,2-trifluoroethanone is Cc1cccc(-c2ccc(F)c(C(=O)C(F)(F)F)c2F)c1.
What is the InChIKey of 1-[2,6-difluoro-3-(3-methylphenyl)phenyl]-2,2,2-trifluoroethanone?
The InChIKey is DTZUSNCMUWXLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F5O/c1-8-3-2-4-9(7-8)10-5-6-11(16)12(13(10)17)14(21)15(18,19)20/h2-7H,1H3.
What are the key properties of 1-[2,6-difluoro-3-(3-methylphenyl)phenyl]-2,2,2-trifluoroethanone?
1-[2,6-difluoro-3-(3-methylphenyl)phenyl]-2,2,2-trifluoroethanone has a molecular weight of 300.23 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-difluoro-3-(3-methylphenyl)phenyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 58068002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).