4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(trifluoromethyl)benzonitrile

C15H15F3N2O — CID 118732596

IUPAC4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2[C@H]3CC[C@H]2CC(O)C3)cc1C(F)(F)F
InChIInChI=1S/C15H15F3N2O/c16-15(17,18)14-7-12(2-1-9(14)8-19)20-10-3-4-11(20)6-13(21)5-10/h1-2,7,10-11,13,21H,3-6H2/t10-,11-/m0/s1
InChIKeyXPAYVLJCUPWXJU-QWRGUYRKSA-N
MW296.29 g/mol
LogP3.07
Rot. Bonds1

About 4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(trifluoromethyl)benzonitrile

4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 118732596) has the molecular formula C15H15F3N2O and a molecular weight of 296.29 g/mol. Its IUPAC name is 4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID118732596
Molecular FormulaC15H15F3N2O
Molecular Weight296.29 g/mol
Exact Mass296.11
IUPAC Name4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2[C@H]3CC[C@H]2CC(O)C3)cc1C(F)(F)F
InChIInChI=1S/C15H15F3N2O/c16-15(17,18)14-7-12(2-1-9(14)8-19)20-10-3-4-11(20)6-13(21)5-10/h1-2,7,10-11,13,21H,3-6H2/t10-,11-/m0/s1
InChIKeyXPAYVLJCUPWXJU-QWRGUYRKSA-N
XLogP3.07
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
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4-[3-(4-hydroxyphenyl)-4,4-dimethyl-2,5-bis(sulfanyl)imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
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4-(2,5-dihydroxy-4,4-dimethylimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
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4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
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4-(4-hydroxy-4-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
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4-(2-hydroxy-3-methyl-5-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile
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4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
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4-[(2S,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
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4-[(5R)-2-oxo-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(trifluoromethyl)benzonitrile (CID 118732596) is 4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2[C@H]3CC[C@H]2CC(O)C3)cc1C(F)(F)F.
What is the InChIKey of 4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is XPAYVLJCUPWXJU-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H15F3N2O/c16-15(17,18)14-7-12(2-1-9(14)8-19)20-10-3-4-11(20)6-13(21)5-10/h1-2,7,10-11,13,21H,3-6H2/t10-,11-/m0/s1.
What are the key properties of 4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(trifluoromethyl)benzonitrile?
4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 296.29 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 118732596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).