4-[(2S,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C16H19F3N2O — CID 59370518

IUPAC4-[(2S,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@H]1[C@@H](C(C)(C)O)CCN1c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H19F3N2O/c1-10-13(15(2,3)22)6-7-21(10)12-5-4-11(9-20)14(8-12)16(17,18)19/h4-5,8,10,13,22H,6-7H2,1-3H3/t10-,13-/m0/s1
InChIKeyUPDWNGSJSMNINE-GWCFXTLKSA-N
MW312.34 g/mol
LogP3.56
Rot. Bonds2

About 4-[(2S,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[(2S,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 59370518) has the molecular formula C16H19F3N2O and a molecular weight of 312.34 g/mol. Its IUPAC name is 4-[(2S,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(2S,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID59370518
Molecular FormulaC16H19F3N2O
Molecular Weight312.34 g/mol
Exact Mass312.14
IUPAC Name4-[(2S,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@H]1[C@@H](C(C)(C)O)CCN1c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H19F3N2O/c1-10-13(15(2,3)22)6-7-21(10)12-5-4-11(9-20)14(8-12)16(17,18)19/h4-5,8,10,13,22H,6-7H2,1-3H3/t10-,13-/m0/s1
InChIKeyUPDWNGSJSMNINE-GWCFXTLKSA-N
XLogP3.56
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(trifluoromethyl)-4-(2,3,5-trimethylpiperidin-1-yl)benzonitrile
CID 114593225
4-[(2S)-2-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 169220753
4-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 138991932
4-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43320702
4-[(2R,5R)-5-ethyl-2-methyl-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126610996
4-[(3R)-4-(4-hydroxyphenyl)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168992767
4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(trifluoromethyl)benzonitrile
CID 118732596
4-[(6S,7R)-7-hydroxy-6-methyl-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile
CID 59556979
4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619
4-(4-hydroxy-4-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 80702838
4-(3-ethylmorpholin-4-yl)-2-(trifluoromethyl)benzonitrile
CID 43613334
4-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 133396140

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(2S,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 59370518) is 4-[(2S,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(2S,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(2S,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is C[C@H]1[C@@H](C(C)(C)O)CCN1c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(2S,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is UPDWNGSJSMNINE-GWCFXTLKSA-N. The full InChI is InChI=1S/C16H19F3N2O/c1-10-13(15(2,3)22)6-7-21(10)12-5-4-11(9-20)14(8-12)16(17,18)19/h4-5,8,10,13,22H,6-7H2,1-3H3/t10-,13-/m0/s1.
What are the key properties of 4-[(2S,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[(2S,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 312.34 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 59370518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).