2-[3-methyl-5-[2-phenyl-6-(trifluoromethyl)phenyl]sulfonylphenyl]acetonitrile

C22H16F3NO2S — CID 141218201

IUPAC2-[3-methyl-5-[2-phenyl-6-(trifluoromethyl)phenyl]sulfonylphenyl]acetonitrile
SMILESCc1cc(CC#N)cc(S(=O)(=O)c2c(-c3ccccc3)cccc2C(F)(F)F)c1
InChIInChI=1S/C22H16F3NO2S/c1-15-12-16(10-11-26)14-18(13-15)29(27,28)21-19(17-6-3-2-4-7-17)8-5-9-20(21)22(23,24)25/h2-9,12-14H,10H2,1H3
InChIKeyBQKSKXYRGYSIEF-UHFFFAOYSA-N
MW415.44 g/mol
LogP5.58
Rot. Bonds4

About 2-[3-methyl-5-[2-phenyl-6-(trifluoromethyl)phenyl]sulfonylphenyl]acetonitrile

2-[3-methyl-5-[2-phenyl-6-(trifluoromethyl)phenyl]sulfonylphenyl]acetonitrile (PubChem CID 141218201) has the molecular formula C22H16F3NO2S and a molecular weight of 415.44 g/mol. Its IUPAC name is 2-[3-methyl-5-[2-phenyl-6-(trifluoromethyl)phenyl]sulfonylphenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-methyl-5-[2-phenyl-6-(trifluoromethyl)phenyl]sulfonylphenyl]acetonitrile
PubChem CID141218201
Molecular FormulaC22H16F3NO2S
Molecular Weight415.44 g/mol
Exact Mass415.09
IUPAC Name2-[3-methyl-5-[2-phenyl-6-(trifluoromethyl)phenyl]sulfonylphenyl]acetonitrile
SMILESCc1cc(CC#N)cc(S(=O)(=O)c2c(-c3ccccc3)cccc2C(F)(F)F)c1
InChIInChI=1S/C22H16F3NO2S/c1-15-12-16(10-11-26)14-18(13-15)29(27,28)21-19(17-6-3-2-4-7-17)8-5-9-20(21)22(23,24)25/h2-9,12-14H,10H2,1H3
InChIKeyBQKSKXYRGYSIEF-UHFFFAOYSA-N
XLogP5.58
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.44
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-5-[2-phenyl-6-(trifluoromethyl)phenyl]sulfonylphenyl]acetonitrile?
The IUPAC name of 2-[3-methyl-5-[2-phenyl-6-(trifluoromethyl)phenyl]sulfonylphenyl]acetonitrile (CID 141218201) is 2-[3-methyl-5-[2-phenyl-6-(trifluoromethyl)phenyl]sulfonylphenyl]acetonitrile.
What is the SMILES notation for 2-[3-methyl-5-[2-phenyl-6-(trifluoromethyl)phenyl]sulfonylphenyl]acetonitrile?
The canonical SMILES for 2-[3-methyl-5-[2-phenyl-6-(trifluoromethyl)phenyl]sulfonylphenyl]acetonitrile is Cc1cc(CC#N)cc(S(=O)(=O)c2c(-c3ccccc3)cccc2C(F)(F)F)c1.
What is the InChIKey of 2-[3-methyl-5-[2-phenyl-6-(trifluoromethyl)phenyl]sulfonylphenyl]acetonitrile?
The InChIKey is BQKSKXYRGYSIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3NO2S/c1-15-12-16(10-11-26)14-18(13-15)29(27,28)21-19(17-6-3-2-4-7-17)8-5-9-20(21)22(23,24)25/h2-9,12-14H,10H2,1H3.
What are the key properties of 2-[3-methyl-5-[2-phenyl-6-(trifluoromethyl)phenyl]sulfonylphenyl]acetonitrile?
2-[3-methyl-5-[2-phenyl-6-(trifluoromethyl)phenyl]sulfonylphenyl]acetonitrile has a molecular weight of 415.44 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-5-[2-phenyl-6-(trifluoromethyl)phenyl]sulfonylphenyl]acetonitrile is sourced from PubChem (CID 141218201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).