3,3,3-trifluoro-2-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanenitrile

C9H13F3N2O — CID 103368000

IUPAC3,3,3-trifluoro-2-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanenitrile
SMILESN#CC(CN1CCC(CO)C1)C(F)(F)F
InChIInChI=1S/C9H13F3N2O/c10-9(11,12)8(3-13)5-14-2-1-7(4-14)6-15/h7-8,15H,1-2,4-6H2
InChIKeyDSWXDZNMLMNDEL-UHFFFAOYSA-N
MW222.21 g/mol
LogP1.00
Rot. Bonds3

About 3,3,3-trifluoro-2-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanenitrile

3,3,3-trifluoro-2-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanenitrile (PubChem CID 103368000) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanenitrile
PubChem CID103368000
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name3,3,3-trifluoro-2-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanenitrile
SMILESN#CC(CN1CCC(CO)C1)C(F)(F)F
InChIInChI=1S/C9H13F3N2O/c10-9(11,12)8(3-13)5-14-2-1-7(4-14)6-15/h7-8,15H,1-2,4-6H2
InChIKeyDSWXDZNMLMNDEL-UHFFFAOYSA-N
XLogP1.00
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

((3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl)methanol
CID 134249504
[1-(2,2-Difluoroethyl)pyrrolidin-3-yl]methanol
CID 62370649
(4,4-Difluoro-1-propan-2-ylpyrrolidin-3-yl)methanol
CID 168941000
[(4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]methanol
CID 177157113
[(3R,4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]methanol
CID 177157260
Ethane;[1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]methanol
CID 177157364
[1-Methyl-4-(trifluoromethyl)pyrrolidin-3-yl]methanol
CID 177157365
[(3R,4S)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]methanol
CID 177157505
[(4S)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]methanol
CID 177157695
[1-(2,2,2-Trifluoroethyl)pyrrolidin-3-yl]methanol
CID 62371016
[1-(3,3,3-Trifluoropropyl)pyrrolidin-3-yl]methanol
CID 64567803
[1-(3-Fluoropropyl)pyrrolidin-3-yl]methanol
CID 81113672

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanenitrile (CID 103368000) is 3,3,3-trifluoro-2-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanenitrile is N#CC(CN1CCC(CO)C1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanenitrile?
The InChIKey is DSWXDZNMLMNDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c10-9(11,12)8(3-13)5-14-2-1-7(4-14)6-15/h7-8,15H,1-2,4-6H2.
What are the key properties of 3,3,3-trifluoro-2-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanenitrile?
3,3,3-trifluoro-2-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanenitrile has a molecular weight of 222.21 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanenitrile is sourced from PubChem (CID 103368000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).