3-fluoro-4-[4-[(4-methylcyclohexyl)methylsulfonyl]phenyl]benzonitrile

C21H22FNO2S — CID 153404208

IUPAC3-fluoro-4-[4-[(4-methylcyclohexyl)methylsulfonyl]phenyl]benzonitrile
SMILESCC1CCC(CS(=O)(=O)c2ccc(-c3ccc(C#N)cc3F)cc2)CC1
InChIInChI=1S/C21H22FNO2S/c1-15-2-4-16(5-3-15)14-26(24,25)19-9-7-18(8-10-19)20-11-6-17(13-23)12-21(20)22/h6-12,15-16H,2-5,14H2,1H3
InChIKeyQYJDHCRWTUPARI-UHFFFAOYSA-N
MW371.48 g/mol
LogP4.96
Rot. Bonds4

About 3-fluoro-4-[4-[(4-methylcyclohexyl)methylsulfonyl]phenyl]benzonitrile

3-fluoro-4-[4-[(4-methylcyclohexyl)methylsulfonyl]phenyl]benzonitrile (PubChem CID 153404208) has the molecular formula C21H22FNO2S and a molecular weight of 371.48 g/mol. Its IUPAC name is 3-fluoro-4-[4-[(4-methylcyclohexyl)methylsulfonyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[4-[(4-methylcyclohexyl)methylsulfonyl]phenyl]benzonitrile
PubChem CID153404208
Molecular FormulaC21H22FNO2S
Molecular Weight371.48 g/mol
Exact Mass371.14
IUPAC Name3-fluoro-4-[4-[(4-methylcyclohexyl)methylsulfonyl]phenyl]benzonitrile
SMILESCC1CCC(CS(=O)(=O)c2ccc(-c3ccc(C#N)cc3F)cc2)CC1
InChIInChI=1S/C21H22FNO2S/c1-15-2-4-16(5-3-15)14-26(24,25)19-9-7-18(8-10-19)20-11-6-17(13-23)12-21(20)22/h6-12,15-16H,2-5,14H2,1H3
InChIKeyQYJDHCRWTUPARI-UHFFFAOYSA-N
XLogP4.96
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-[(4-methylcyclohexyl)methylsulfonyl]phenyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[4-[(4-methylcyclohexyl)methylsulfonyl]phenyl]benzonitrile (CID 153404208) is 3-fluoro-4-[4-[(4-methylcyclohexyl)methylsulfonyl]phenyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[4-[(4-methylcyclohexyl)methylsulfonyl]phenyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[4-[(4-methylcyclohexyl)methylsulfonyl]phenyl]benzonitrile is CC1CCC(CS(=O)(=O)c2ccc(-c3ccc(C#N)cc3F)cc2)CC1.
What is the InChIKey of 3-fluoro-4-[4-[(4-methylcyclohexyl)methylsulfonyl]phenyl]benzonitrile?
The InChIKey is QYJDHCRWTUPARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO2S/c1-15-2-4-16(5-3-15)14-26(24,25)19-9-7-18(8-10-19)20-11-6-17(13-23)12-21(20)22/h6-12,15-16H,2-5,14H2,1H3.
What are the key properties of 3-fluoro-4-[4-[(4-methylcyclohexyl)methylsulfonyl]phenyl]benzonitrile?
3-fluoro-4-[4-[(4-methylcyclohexyl)methylsulfonyl]phenyl]benzonitrile has a molecular weight of 371.48 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-[(4-methylcyclohexyl)methylsulfonyl]phenyl]benzonitrile is sourced from PubChem (CID 153404208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).