4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,4-dihydroxy-2-methylbutyl]-2-(trifluoromethyl)benzonitrile

C21H16F6N2O2 — CID 87632748

IUPAC4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,4-dihydroxy-2-methylbutyl]-2-(trifluoromethyl)benzonitrile
SMILESCC(O)(CCO)C(c1ccc(C#N)c(C(F)(F)F)c1)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H16F6N2O2/c1-19(31,6-7-30)18(12-2-4-14(10-28)16(8-12)20(22,23)24)13-3-5-15(11-29)17(9-13)21(25,26)27/h2-5,8-9,18,30-31H,6-7H2,1H3
InChIKeyGTHCDBOLPPJFQV-UHFFFAOYSA-N
MW442.36 g/mol
LogP4.73
Rot. Bonds5

About 4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,4-dihydroxy-2-methylbutyl]-2-(trifluoromethyl)benzonitrile

4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,4-dihydroxy-2-methylbutyl]-2-(trifluoromethyl)benzonitrile (PubChem CID 87632748) has the molecular formula C21H16F6N2O2 and a molecular weight of 442.36 g/mol. Its IUPAC name is 4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,4-dihydroxy-2-methylbutyl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,4-dihydroxy-2-methylbutyl]-2-(trifluoromethyl)benzonitrile
PubChem CID87632748
Molecular FormulaC21H16F6N2O2
Molecular Weight442.36 g/mol
Exact Mass442.11
IUPAC Name4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,4-dihydroxy-2-methylbutyl]-2-(trifluoromethyl)benzonitrile
SMILESCC(O)(CCO)C(c1ccc(C#N)c(C(F)(F)F)c1)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H16F6N2O2/c1-19(31,6-7-30)18(12-2-4-14(10-28)16(8-12)20(22,23)24)13-3-5-15(11-29)17(9-13)21(25,26)27/h2-5,8-9,18,30-31H,6-7H2,1H3
InChIKeyGTHCDBOLPPJFQV-UHFFFAOYSA-N
XLogP4.73
TPSA88.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.36
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-hydroxyethoxy)-2-(trifluoromethyl)benzonitrile
CID 43138569
4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 65483961
4-methyl-2-(trifluoromethyl)benzonitrile
CID 2775597
3-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide
CID 123854810
4-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-(trifluoromethyl)benzonitrile
CID 133445060
4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-2-(trifluoromethyl)benzonitrile
CID 106254337
4-[2,3-dihydroxypropyl(2,2-dimethylpropyl)amino]-2-(trifluoromethyl)benzonitrile
CID 11198288
4-cyano-3-(trifluoromethyl)benzoic acid
CID 91882481
4-(4-hydroxypentoxy)-2-(trifluoromethyl)benzonitrile
CID 11448692
4-[[(2S)-1-hydroxypentan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 11161594
4-(diethylamino)-2-(trifluoromethyl)benzonitrile
CID 11356913
4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]propoxy]-2-(trifluoromethyl)benzonitrile
CID 11546106

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,4-dihydroxy-2-methylbutyl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,4-dihydroxy-2-methylbutyl]-2-(trifluoromethyl)benzonitrile (CID 87632748) is 4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,4-dihydroxy-2-methylbutyl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,4-dihydroxy-2-methylbutyl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,4-dihydroxy-2-methylbutyl]-2-(trifluoromethyl)benzonitrile is CC(O)(CCO)C(c1ccc(C#N)c(C(F)(F)F)c1)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,4-dihydroxy-2-methylbutyl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is GTHCDBOLPPJFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N2O2/c1-19(31,6-7-30)18(12-2-4-14(10-28)16(8-12)20(22,23)24)13-3-5-15(11-29)17(9-13)21(25,26)27/h2-5,8-9,18,30-31H,6-7H2,1H3.
What are the key properties of 4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,4-dihydroxy-2-methylbutyl]-2-(trifluoromethyl)benzonitrile?
4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,4-dihydroxy-2-methylbutyl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 442.36 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,4-dihydroxy-2-methylbutyl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 87632748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).