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

C44H42F8N2O6S2 — CID 167680938

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.CC1(O)CCC(CS(=O)(=O)c2ccc(-c3ccc(C#N)cc3F)cc2C(F)(F)F)CC1
InChIInChI=1S/2C22H21F4NO3S/c2*1-21(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*2-5,10-11,14,28H,6-9,13H2,1H3
InChIKeyVNKNJYXXFVITEF-UHFFFAOYSA-N
MW910.95 g/mol
LogP10.20
Rot. Bonds8

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 167680938) has the molecular formula C44H42F8N2O6S2 and a molecular weight of 910.95 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 CID167680938
Molecular FormulaC44H42F8N2O6S2
Molecular Weight910.95 g/mol
Exact Mass910.24
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.CC1(O)CCC(CS(=O)(=O)c2ccc(-c3ccc(C#N)cc3F)cc2C(F)(F)F)CC1
InChIInChI=1S/2C22H21F4NO3S/c2*1-21(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*2-5,10-11,14,28H,6-9,13H2,1H3
InChIKeyVNKNJYXXFVITEF-UHFFFAOYSA-N
XLogP10.20
TPSA156.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.95
LogP ≤ 510.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)-3-(trifluoromethyl)phenyl]-3-fluorobenzonitrile
CID 146397699
1-[(4,4-dimethylcyclohexyl)methylsulfonyl]-4-(2-fluoro-4-isocyanophenyl)-2-(trifluoromethyl)benzene
CID 167540289
4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]phenyl]benzene-1,3-dicarbonitrile
CID 166027388
4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]-3-fluorobenzonitrile
CID 146397627
3-chloro-4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]benzonitrile
CID 153404221
2-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)-3-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 153404229
8-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane
CID 146397646
(4S)-4-[4-cyano-2-(cyclobutylmethylsulfonyl)phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile
CID 66601917
4-[4-[2-(4-ethylcyclohexen-1-yl)ethynyl]phenyl]-3-fluorobenzonitrile
CID 19984622
4-(4-cyano-2-fluorophenyl)benzenesulfinate
CID 146397712
3-fluoro-4-[4-(hydroxymethyl)-3-methylphenyl]benzonitrile
CID 71192142
3-fluoro-4-(3-methylsulfonylphenyl)benzonitrile
CID 172914670

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 167680938) 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.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 VNKNJYXXFVITEF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H21F4NO3S/c2*1-21(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*2-5,10-11,14,28H,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 910.95 g/mol, XLogP of 10.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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 167680938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).