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

C15H17F3N2O — CID 59273067

IUPAC4-[(2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC[C@@H]1N(c2ccc(C#N)c(C(F)(F)F)c2)CC[C@]1(C)O
InChIInChI=1S/C15H17F3N2O/c1-3-13-14(2,21)6-7-20(13)11-5-4-10(9-19)12(8-11)15(16,17)18/h4-5,8,13,21H,3,6-7H2,1-2H3/t13-,14-/m0/s1
InChIKeyAYJXRTLFWUNSME-KBPBESRZSA-N
MW298.31 g/mol
LogP3.32
Rot. Bonds2

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

4-[(2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 59273067) has the molecular formula C15H17F3N2O and a molecular weight of 298.31 g/mol. Its IUPAC name is 4-[(2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID59273067
Molecular FormulaC15H17F3N2O
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name4-[(2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC[C@@H]1N(c2ccc(C#N)c(C(F)(F)F)c2)CC[C@]1(C)O
InChIInChI=1S/C15H17F3N2O/c1-3-13-14(2,21)6-7-20(13)11-5-4-10(9-19)12(8-11)15(16,17)18/h4-5,8,13,21H,3,6-7H2,1-2H3/t13-,14-/m0/s1
InChIKeyAYJXRTLFWUNSME-KBPBESRZSA-N
XLogP3.32
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 59273067) is 4-[(2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC[C@@H]1N(c2ccc(C#N)c(C(F)(F)F)c2)CC[C@]1(C)O.
What is the InChIKey of 4-[(2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is AYJXRTLFWUNSME-KBPBESRZSA-N. The full InChI is InChI=1S/C15H17F3N2O/c1-3-13-14(2,21)6-7-20(13)11-5-4-10(9-19)12(8-11)15(16,17)18/h4-5,8,13,21H,3,6-7H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of 4-[(2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[(2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 298.31 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 59273067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).