3-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propanenitrile

C8H11F3N2O — CID 126773543

IUPAC3-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propanenitrile
SMILESN#CCCN1CCC(O)(C(F)(F)F)C1
InChIInChI=1S/C8H11F3N2O/c9-8(10,11)7(14)2-5-13(6-7)4-1-3-12/h14H,1-2,4-6H2
InChIKeyANAAWZHFSKIITJ-UHFFFAOYSA-N
MW208.18 g/mol
LogP0.90
Rot. Bonds2

About 3-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propanenitrile

3-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propanenitrile (PubChem CID 126773543) has the molecular formula C8H11F3N2O and a molecular weight of 208.18 g/mol. Its IUPAC name is 3-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propanenitrile
PubChem CID126773543
Molecular FormulaC8H11F3N2O
Molecular Weight208.18 g/mol
Exact Mass208.08
IUPAC Name3-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propanenitrile
SMILESN#CCCN1CCC(O)(C(F)(F)F)C1
InChIInChI=1S/C8H11F3N2O/c9-8(10,11)7(14)2-5-13(6-7)4-1-3-12/h14H,1-2,4-6H2
InChIKeyANAAWZHFSKIITJ-UHFFFAOYSA-N
XLogP0.90
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propanenitrile?
The IUPAC name of 3-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propanenitrile (CID 126773543) is 3-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propanenitrile?
The canonical SMILES for 3-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propanenitrile is N#CCCN1CCC(O)(C(F)(F)F)C1.
What is the InChIKey of 3-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propanenitrile?
The InChIKey is ANAAWZHFSKIITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O/c9-8(10,11)7(14)2-5-13(6-7)4-1-3-12/h14H,1-2,4-6H2.
What are the key properties of 3-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propanenitrile?
3-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propanenitrile has a molecular weight of 208.18 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propanenitrile is sourced from PubChem (CID 126773543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).