2-[3,3-difluoro-5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-5-(trifluoromethyl)pyridine

C18H12F5NO2S — CID 23370441

IUPAC2-[3,3-difluoro-5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-5-(trifluoromethyl)pyridine
SMILESCS(=O)(=O)c1ccc(C2=CC(F)(F)C=C2c2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C18H12F5NO2S/c1-27(25,26)13-5-2-11(3-6-13)14-8-17(19,20)9-15(14)16-7-4-12(10-24-16)18(21,22)23/h2-10H,1H3
InChIKeyAAKDCJCIRLYTDE-UHFFFAOYSA-N
MW401.36 g/mol
LogP4.62
Rot. Bonds3

About 2-[3,3-difluoro-5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-5-(trifluoromethyl)pyridine

2-[3,3-difluoro-5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-5-(trifluoromethyl)pyridine (PubChem CID 23370441) has the molecular formula C18H12F5NO2S and a molecular weight of 401.36 g/mol. Its IUPAC name is 2-[3,3-difluoro-5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[3,3-difluoro-5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-5-(trifluoromethyl)pyridine
PubChem CID23370441
Molecular FormulaC18H12F5NO2S
Molecular Weight401.36 g/mol
Exact Mass401.05
IUPAC Name2-[3,3-difluoro-5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-5-(trifluoromethyl)pyridine
SMILESCS(=O)(=O)c1ccc(C2=CC(F)(F)C=C2c2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C18H12F5NO2S/c1-27(25,26)13-5-2-11(3-6-13)14-8-17(19,20)9-15(14)16-7-4-12(10-24-16)18(21,22)23/h2-10H,1H3
InChIKeyAAKDCJCIRLYTDE-UHFFFAOYSA-N
XLogP4.62
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.36
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3,3-difluoro-5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[3,3-difluoro-5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-5-(trifluoromethyl)pyridine (CID 23370441) is 2-[3,3-difluoro-5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[3,3-difluoro-5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[3,3-difluoro-5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-5-(trifluoromethyl)pyridine is CS(=O)(=O)c1ccc(C2=CC(F)(F)C=C2c2ccc(C(F)(F)F)cn2)cc1.
What is the InChIKey of 2-[3,3-difluoro-5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-5-(trifluoromethyl)pyridine?
The InChIKey is AAKDCJCIRLYTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F5NO2S/c1-27(25,26)13-5-2-11(3-6-13)14-8-17(19,20)9-15(14)16-7-4-12(10-24-16)18(21,22)23/h2-10H,1H3.
What are the key properties of 2-[3,3-difluoro-5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-5-(trifluoromethyl)pyridine?
2-[3,3-difluoro-5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-5-(trifluoromethyl)pyridine has a molecular weight of 401.36 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-difluoro-5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 23370441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).