1-[2,6-difluoro-4-methyl-3-(1-methyl-2-pyridinylidene)cyclohexa-1,5-dien-1-yl]-2,2,2-trifluoroethanone

C15H12F5NO — CID 162587532

IUPAC1-[2,6-difluoro-4-methyl-3-(1-methyl-2-pyridinylidene)cyclohexa-1,5-dien-1-yl]-2,2,2-trifluoroethanone
SMILESCC1C=C(F)C(C(=O)C(F)(F)F)=C(F)C1=C1C=CC=CN1C
InChIInChI=1S/C15H12F5NO/c1-8-7-9(16)12(14(22)15(18,19)20)13(17)11(8)10-5-3-4-6-21(10)2/h3-8H,1-2H3
InChIKeyXRTLZUYJHORBDT-UHFFFAOYSA-N
MW317.26 g/mol
LogP4.11
Rot. Bonds1

About 1-[2,6-difluoro-4-methyl-3-(1-methyl-2-pyridinylidene)cyclohexa-1,5-dien-1-yl]-2,2,2-trifluoroethanone

1-[2,6-difluoro-4-methyl-3-(1-methyl-2-pyridinylidene)cyclohexa-1,5-dien-1-yl]-2,2,2-trifluoroethanone (PubChem CID 162587532) has the molecular formula C15H12F5NO and a molecular weight of 317.26 g/mol. Its IUPAC name is 1-[2,6-difluoro-4-methyl-3-(1-methyl-2-pyridinylidene)cyclohexa-1,5-dien-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[2,6-difluoro-4-methyl-3-(1-methyl-2-pyridinylidene)cyclohexa-1,5-dien-1-yl]-2,2,2-trifluoroethanone
PubChem CID162587532
Molecular FormulaC15H12F5NO
Molecular Weight317.26 g/mol
Exact Mass317.08
IUPAC Name1-[2,6-difluoro-4-methyl-3-(1-methyl-2-pyridinylidene)cyclohexa-1,5-dien-1-yl]-2,2,2-trifluoroethanone
SMILESCC1C=C(F)C(C(=O)C(F)(F)F)=C(F)C1=C1C=CC=CN1C
InChIInChI=1S/C15H12F5NO/c1-8-7-9(16)12(14(22)15(18,19)20)13(17)11(8)10-5-3-4-6-21(10)2/h3-8H,1-2H3
InChIKeyXRTLZUYJHORBDT-UHFFFAOYSA-N
XLogP4.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-difluoro-4-methyl-3-(1-methyl-2-pyridinylidene)cyclohexa-1,5-dien-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[2,6-difluoro-4-methyl-3-(1-methyl-2-pyridinylidene)cyclohexa-1,5-dien-1-yl]-2,2,2-trifluoroethanone (CID 162587532) is 1-[2,6-difluoro-4-methyl-3-(1-methyl-2-pyridinylidene)cyclohexa-1,5-dien-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[2,6-difluoro-4-methyl-3-(1-methyl-2-pyridinylidene)cyclohexa-1,5-dien-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[2,6-difluoro-4-methyl-3-(1-methyl-2-pyridinylidene)cyclohexa-1,5-dien-1-yl]-2,2,2-trifluoroethanone is CC1C=C(F)C(C(=O)C(F)(F)F)=C(F)C1=C1C=CC=CN1C.
What is the InChIKey of 1-[2,6-difluoro-4-methyl-3-(1-methyl-2-pyridinylidene)cyclohexa-1,5-dien-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is XRTLZUYJHORBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F5NO/c1-8-7-9(16)12(14(22)15(18,19)20)13(17)11(8)10-5-3-4-6-21(10)2/h3-8H,1-2H3.
What are the key properties of 1-[2,6-difluoro-4-methyl-3-(1-methyl-2-pyridinylidene)cyclohexa-1,5-dien-1-yl]-2,2,2-trifluoroethanone?
1-[2,6-difluoro-4-methyl-3-(1-methyl-2-pyridinylidene)cyclohexa-1,5-dien-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 317.26 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-difluoro-4-methyl-3-(1-methyl-2-pyridinylidene)cyclohexa-1,5-dien-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 162587532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).