4-[5-(2,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-2-methylbenzonitrile

C20H15F2NO2S — CID 22745404

IUPAC4-[5-(2,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-2-methylbenzonitrile
SMILESCc1cc(C2=CCC=C2c2cc(F)c(S(C)(=O)=O)cc2F)ccc1C#N
InChIInChI=1S/C20H15F2NO2S/c1-12-8-13(6-7-14(12)11-23)15-4-3-5-16(15)17-9-19(22)20(10-18(17)21)26(2,24)25/h4-10H,3H2,1-2H3
InChIKeyKUCKOJBGGWMLSH-UHFFFAOYSA-N
MW371.41 g/mol
LogP4.42
Rot. Bonds3

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

4-[5-(2,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-2-methylbenzonitrile (PubChem CID 22745404) has the molecular formula C20H15F2NO2S and a molecular weight of 371.41 g/mol. Its IUPAC name is 4-[5-(2,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[5-(2,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-2-methylbenzonitrile
PubChem CID22745404
Molecular FormulaC20H15F2NO2S
Molecular Weight371.41 g/mol
Exact Mass371.08
IUPAC Name4-[5-(2,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-2-methylbenzonitrile
SMILESCc1cc(C2=CCC=C2c2cc(F)c(S(C)(=O)=O)cc2F)ccc1C#N
InChIInChI=1S/C20H15F2NO2S/c1-12-8-13(6-7-14(12)11-23)15-4-3-5-16(15)17-9-19(22)20(10-18(17)21)26(2,24)25/h4-10H,3H2,1-2H3
InChIKeyKUCKOJBGGWMLSH-UHFFFAOYSA-N
XLogP4.42
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-2-methylbenzonitrile?
The IUPAC name of 4-[5-(2,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-2-methylbenzonitrile (CID 22745404) is 4-[5-(2,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-2-methylbenzonitrile.
What is the SMILES notation for 4-[5-(2,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-2-methylbenzonitrile?
The canonical SMILES for 4-[5-(2,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-2-methylbenzonitrile is Cc1cc(C2=CCC=C2c2cc(F)c(S(C)(=O)=O)cc2F)ccc1C#N.
What is the InChIKey of 4-[5-(2,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-2-methylbenzonitrile?
The InChIKey is KUCKOJBGGWMLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2NO2S/c1-12-8-13(6-7-14(12)11-23)15-4-3-5-16(15)17-9-19(22)20(10-18(17)21)26(2,24)25/h4-10H,3H2,1-2H3.
What are the key properties of 4-[5-(2,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-2-methylbenzonitrile?
4-[5-(2,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-2-methylbenzonitrile has a molecular weight of 371.41 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-2-methylbenzonitrile is sourced from PubChem (CID 22745404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).