4-[(2S,3S)-2,3-diethyl-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C16H19F3N2O — CID 59273030

IUPAC4-[(2S,3S)-2,3-diethyl-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC[C@@H]1N(c2ccc(C#N)c(C(F)(F)F)c2)CC[C@@]1(O)CC
InChIInChI=1S/C16H19F3N2O/c1-3-14-15(22,4-2)7-8-21(14)12-6-5-11(10-20)13(9-12)16(17,18)19/h5-6,9,14,22H,3-4,7-8H2,1-2H3/t14-,15-/m0/s1
InChIKeyUVMDXLMJHNYDDQ-GJZGRUSLSA-N
MW312.34 g/mol
LogP3.71
Rot. Bonds3

About 4-[(2S,3S)-2,3-diethyl-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[(2S,3S)-2,3-diethyl-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 59273030) has the molecular formula C16H19F3N2O and a molecular weight of 312.34 g/mol. Its IUPAC name is 4-[(2S,3S)-2,3-diethyl-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(2S,3S)-2,3-diethyl-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID59273030
Molecular FormulaC16H19F3N2O
Molecular Weight312.34 g/mol
Exact Mass312.14
IUPAC Name4-[(2S,3S)-2,3-diethyl-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC[C@@H]1N(c2ccc(C#N)c(C(F)(F)F)c2)CC[C@@]1(O)CC
InChIInChI=1S/C16H19F3N2O/c1-3-14-15(22,4-2)7-8-21(14)12-6-5-11(10-20)13(9-12)16(17,18)19/h5-6,9,14,22H,3-4,7-8H2,1-2H3/t14-,15-/m0/s1
InChIKeyUVMDXLMJHNYDDQ-GJZGRUSLSA-N
XLogP3.71
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S)-2,3-diethyl-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(2S,3S)-2,3-diethyl-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 59273030) is 4-[(2S,3S)-2,3-diethyl-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(2S,3S)-2,3-diethyl-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(2S,3S)-2,3-diethyl-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC[C@@H]1N(c2ccc(C#N)c(C(F)(F)F)c2)CC[C@@]1(O)CC.
What is the InChIKey of 4-[(2S,3S)-2,3-diethyl-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is UVMDXLMJHNYDDQ-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H19F3N2O/c1-3-14-15(22,4-2)7-8-21(14)12-6-5-11(10-20)13(9-12)16(17,18)19/h5-6,9,14,22H,3-4,7-8H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of 4-[(2S,3S)-2,3-diethyl-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[(2S,3S)-2,3-diethyl-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 312.34 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S)-2,3-diethyl-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 59273030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).