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

C22H21F4NO3S — CID 146397628

IUPAC3-fluoro-4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]-3-(trifluoromethyl)phenyl]benzonitrile
SMILESCC1(O)CCC(CS(=O)(=O)c2ccc(-c3ccc(C#N)cc3F)cc2C(F)(F)F)CC1
InChIInChI=1S/C22H21F4NO3S/c1-21(28)8-6-14(7-9-21)13-31(29,30)20-5-3-16(11-18(20)22(24,25)26)17-4-2-15(12-27)10-19(17)23/h2-5,10-11,14,28H,6-9,13H2,1H3
InChIKeyPPQUHOIGWUETFJ-UHFFFAOYSA-N
MW455.47 g/mol
LogP5.10
Rot. Bonds4

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

3-fluoro-4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]-3-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 146397628) has the molecular formula C22H21F4NO3S and a molecular weight of 455.47 g/mol. Its IUPAC name is 3-fluoro-4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]-3-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]-3-(trifluoromethyl)phenyl]benzonitrile
PubChem CID146397628
Molecular FormulaC22H21F4NO3S
Molecular Weight455.47 g/mol
Exact Mass455.12
IUPAC Name3-fluoro-4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]-3-(trifluoromethyl)phenyl]benzonitrile
SMILESCC1(O)CCC(CS(=O)(=O)c2ccc(-c3ccc(C#N)cc3F)cc2C(F)(F)F)CC1
InChIInChI=1S/C22H21F4NO3S/c1-21(28)8-6-14(7-9-21)13-31(29,30)20-5-3-16(11-18(20)22(24,25)26)17-4-2-15(12-27)10-19(17)23/h2-5,10-11,14,28H,6-9,13H2,1H3
InChIKeyPPQUHOIGWUETFJ-UHFFFAOYSA-N
XLogP5.10
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.47
LogP ≤ 55.10
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]-3-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]-3-(trifluoromethyl)phenyl]benzonitrile (CID 146397628) is 3-fluoro-4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]-3-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]-3-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]-3-(trifluoromethyl)phenyl]benzonitrile is CC1(O)CCC(CS(=O)(=O)c2ccc(-c3ccc(C#N)cc3F)cc2C(F)(F)F)CC1.
What is the InChIKey of 3-fluoro-4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]-3-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is PPQUHOIGWUETFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4NO3S/c1-21(28)8-6-14(7-9-21)13-31(29,30)20-5-3-16(11-18(20)22(24,25)26)17-4-2-15(12-27)10-19(17)23/h2-5,10-11,14,28H,6-9,13H2,1H3.
What are the key properties of 3-fluoro-4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]-3-(trifluoromethyl)phenyl]benzonitrile?
3-fluoro-4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]-3-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 455.47 g/mol, XLogP of 5.10, 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]-3-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 146397628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).