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

C17H21F3N2O — CID 59273007

IUPAC4-[(2S,3S)-3-ethyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC[C@]1(O)CCN(c2ccc(C#N)c(C(F)(F)F)c2)[C@H]1C(C)C
InChIInChI=1S/C17H21F3N2O/c1-4-16(23)7-8-22(15(16)11(2)3)13-6-5-12(10-21)14(9-13)17(18,19)20/h5-6,9,11,15,23H,4,7-8H2,1-3H3/t15-,16-/m0/s1
InChIKeyCHOLXBNFHSLKCN-HOTGVXAUSA-N
MW326.36 g/mol
LogP3.95
Rot. Bonds3

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

4-[(2S,3S)-3-ethyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 59273007) has the molecular formula C17H21F3N2O and a molecular weight of 326.36 g/mol. Its IUPAC name is 4-[(2S,3S)-3-ethyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(2S,3S)-3-ethyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID59273007
Molecular FormulaC17H21F3N2O
Molecular Weight326.36 g/mol
Exact Mass326.16
IUPAC Name4-[(2S,3S)-3-ethyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC[C@]1(O)CCN(c2ccc(C#N)c(C(F)(F)F)c2)[C@H]1C(C)C
InChIInChI=1S/C17H21F3N2O/c1-4-16(23)7-8-22(15(16)11(2)3)13-6-5-12(10-21)14(9-13)17(18,19)20/h5-6,9,11,15,23H,4,7-8H2,1-3H3/t15-,16-/m0/s1
InChIKeyCHOLXBNFHSLKCN-HOTGVXAUSA-N
XLogP3.95
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S)-3-ethyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(2S,3S)-3-ethyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 59273007) is 4-[(2S,3S)-3-ethyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(2S,3S)-3-ethyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(2S,3S)-3-ethyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC[C@]1(O)CCN(c2ccc(C#N)c(C(F)(F)F)c2)[C@H]1C(C)C.
What is the InChIKey of 4-[(2S,3S)-3-ethyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is CHOLXBNFHSLKCN-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H21F3N2O/c1-4-16(23)7-8-22(15(16)11(2)3)13-6-5-12(10-21)14(9-13)17(18,19)20/h5-6,9,11,15,23H,4,7-8H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of 4-[(2S,3S)-3-ethyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[(2S,3S)-3-ethyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 326.36 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S)-3-ethyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 59273007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).