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

C21H22FNO3S — CID 146397624

IUPAC3-fluoro-4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]phenyl]benzonitrile
SMILESCC1(O)CCC(CS(=O)(=O)c2ccc(-c3ccc(C#N)cc3F)cc2)CC1
InChIInChI=1S/C21H22FNO3S/c1-21(24)10-8-15(9-11-21)14-27(25,26)18-5-3-17(4-6-18)19-7-2-16(13-23)12-20(19)22/h2-7,12,15,24H,8-11,14H2,1H3
InChIKeyAPUFHAPJXXWFBC-UHFFFAOYSA-N
MW387.48 g/mol
LogP4.08
Rot. Bonds4

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

3-fluoro-4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]phenyl]benzonitrile (PubChem CID 146397624) has the molecular formula C21H22FNO3S and a molecular weight of 387.48 g/mol. Its IUPAC name is 3-fluoro-4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]phenyl]benzonitrile
PubChem CID146397624
Molecular FormulaC21H22FNO3S
Molecular Weight387.48 g/mol
Exact Mass387.13
IUPAC Name3-fluoro-4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]phenyl]benzonitrile
SMILESCC1(O)CCC(CS(=O)(=O)c2ccc(-c3ccc(C#N)cc3F)cc2)CC1
InChIInChI=1S/C21H22FNO3S/c1-21(24)10-8-15(9-11-21)14-27(25,26)18-5-3-17(4-6-18)19-7-2-16(13-23)12-20(19)22/h2-7,12,15,24H,8-11,14H2,1H3
InChIKeyAPUFHAPJXXWFBC-UHFFFAOYSA-N
XLogP4.08
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]phenyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]phenyl]benzonitrile (CID 146397624) is 3-fluoro-4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]phenyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]phenyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]phenyl]benzonitrile is CC1(O)CCC(CS(=O)(=O)c2ccc(-c3ccc(C#N)cc3F)cc2)CC1.
What is the InChIKey of 3-fluoro-4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]phenyl]benzonitrile?
The InChIKey is APUFHAPJXXWFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO3S/c1-21(24)10-8-15(9-11-21)14-27(25,26)18-5-3-17(4-6-18)19-7-2-16(13-23)12-20(19)22/h2-7,12,15,24H,8-11,14H2,1H3.
What are the key properties of 3-fluoro-4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]phenyl]benzonitrile?
3-fluoro-4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]phenyl]benzonitrile has a molecular weight of 387.48 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]phenyl]benzonitrile is sourced from PubChem (CID 146397624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).