2-[(2S,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]acetonitrile

C13H13F3N2O — CID 129449046

IUPAC2-[(2S,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]acetonitrile
SMILESN#CCN1C[C@@H](O)C[C@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C13H13F3N2O/c14-13(15,16)11-4-2-1-3-10(11)12-7-9(19)8-18(12)6-5-17/h1-4,9,12,19H,6-8H2/t9-,12-/m0/s1
InChIKeyZIHHGFXLQHNNNM-CABZTGNLSA-N
MW270.25 g/mol
LogP2.34
Rot. Bonds2

About 2-[(2S,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]acetonitrile

2-[(2S,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]acetonitrile (PubChem CID 129449046) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is 2-[(2S,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]acetonitrile
PubChem CID129449046
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name2-[(2S,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]acetonitrile
SMILESN#CCN1C[C@@H](O)C[C@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C13H13F3N2O/c14-13(15,16)11-4-2-1-3-10(11)12-7-9(19)8-18(12)6-5-17/h1-4,9,12,19H,6-8H2/t9-,12-/m0/s1
InChIKeyZIHHGFXLQHNNNM-CABZTGNLSA-N
XLogP2.34
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]acetonitrile?
The IUPAC name of 2-[(2S,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]acetonitrile (CID 129449046) is 2-[(2S,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[(2S,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]acetonitrile?
The canonical SMILES for 2-[(2S,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]acetonitrile is N#CCN1C[C@@H](O)C[C@H]1c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[(2S,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]acetonitrile?
The InChIKey is ZIHHGFXLQHNNNM-CABZTGNLSA-N. The full InChI is InChI=1S/C13H13F3N2O/c14-13(15,16)11-4-2-1-3-10(11)12-7-9(19)8-18(12)6-5-17/h1-4,9,12,19H,6-8H2/t9-,12-/m0/s1.
What are the key properties of 2-[(2S,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]acetonitrile?
2-[(2S,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]acetonitrile has a molecular weight of 270.25 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]acetonitrile is sourced from PubChem (CID 129449046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).