4-[(R)-hydroxy-[(1R,6S)-2,2,6-trimethylcyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile

C18H22F3NO — CID 71117027

IUPAC4-[(R)-hydroxy-[(1R,6S)-2,2,6-trimethylcyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@H]1CCCC(C)(C)[C@@H]1[C@@H](O)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C18H22F3NO/c1-11-5-4-8-17(2,3)15(11)16(23)12-6-7-13(10-22)14(9-12)18(19,20)21/h6-7,9,11,15-16,23H,4-5,8H2,1-3H3/t11-,15-,16-/m0/s1
InChIKeyRZNDNCATKHBCHB-UVBJJODRSA-N
MW325.37 g/mol
LogP5.07
Rot. Bonds2

About 4-[(R)-hydroxy-[(1R,6S)-2,2,6-trimethylcyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile

4-[(R)-hydroxy-[(1R,6S)-2,2,6-trimethylcyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile (PubChem CID 71117027) has the molecular formula C18H22F3NO and a molecular weight of 325.37 g/mol. Its IUPAC name is 4-[(R)-hydroxy-[(1R,6S)-2,2,6-trimethylcyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(R)-hydroxy-[(1R,6S)-2,2,6-trimethylcyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile
PubChem CID71117027
Molecular FormulaC18H22F3NO
Molecular Weight325.37 g/mol
Exact Mass325.17
IUPAC Name4-[(R)-hydroxy-[(1R,6S)-2,2,6-trimethylcyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@H]1CCCC(C)(C)[C@@H]1[C@@H](O)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C18H22F3NO/c1-11-5-4-8-17(2,3)15(11)16(23)12-6-7-13(10-22)14(9-12)18(19,20)21/h6-7,9,11,15-16,23H,4-5,8H2,1-3H3/t11-,15-,16-/m0/s1
InChIKeyRZNDNCATKHBCHB-UVBJJODRSA-N
XLogP5.07
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.37
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3,4-difluorophenyl)-[(1R,6S)-2,2,6-trimethylcyclohexyl]methanol
CID 71117377
4-[cyclopentyl(methyl)amino]-2-(trifluoromethyl)benzonitrile
CID 11521859
4-(4-hydroxy-4-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 80702838
4-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 138991932
4-[(1-hydroxycyclohexyl)amino]-2-(trifluoromethyl)benzonitrile
CID 141494169
4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 103868182
4-methyl-2-(trifluoromethyl)benzonitrile
CID 2775597
4-cyclobutyloxy-2-(trifluoromethyl)benzonitrile
CID 46181472
4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)-2-(trifluoromethyl)benzonitrile
CID 127048377
4-[(6S,7R)-7-hydroxy-6-methyl-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile
CID 59556979
4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-2-(trifluoromethyl)benzonitrile
CID 127048376
4-[methyl(oxan-4-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 43611169

Frequently Asked Questions

What is the IUPAC name of 4-[(R)-hydroxy-[(1R,6S)-2,2,6-trimethylcyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(R)-hydroxy-[(1R,6S)-2,2,6-trimethylcyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile (CID 71117027) is 4-[(R)-hydroxy-[(1R,6S)-2,2,6-trimethylcyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(R)-hydroxy-[(1R,6S)-2,2,6-trimethylcyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(R)-hydroxy-[(1R,6S)-2,2,6-trimethylcyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile is C[C@H]1CCCC(C)(C)[C@@H]1[C@@H](O)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(R)-hydroxy-[(1R,6S)-2,2,6-trimethylcyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is RZNDNCATKHBCHB-UVBJJODRSA-N. The full InChI is InChI=1S/C18H22F3NO/c1-11-5-4-8-17(2,3)15(11)16(23)12-6-7-13(10-22)14(9-12)18(19,20)21/h6-7,9,11,15-16,23H,4-5,8H2,1-3H3/t11-,15-,16-/m0/s1.
What are the key properties of 4-[(R)-hydroxy-[(1R,6S)-2,2,6-trimethylcyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile?
4-[(R)-hydroxy-[(1R,6S)-2,2,6-trimethylcyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 325.37 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-hydroxy-[(1R,6S)-2,2,6-trimethylcyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 71117027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).