2-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanenitrile

C9H15FN2O — CID 126992186

IUPAC2-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)N1CCC(F)(CO)C1
InChIInChI=1S/C9H15FN2O/c1-8(2,5-11)12-4-3-9(10,6-12)7-13/h13H,3-4,6-7H2,1-2H3
InChIKeyNITQAKNAOUQKPK-UHFFFAOYSA-N
MW186.23 g/mol
LogP0.69
Rot. Bonds2

About 2-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanenitrile

2-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanenitrile (PubChem CID 126992186) has the molecular formula C9H15FN2O and a molecular weight of 186.23 g/mol. Its IUPAC name is 2-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanenitrile
PubChem CID126992186
Molecular FormulaC9H15FN2O
Molecular Weight186.23 g/mol
Exact Mass186.12
IUPAC Name2-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)N1CCC(F)(CO)C1
InChIInChI=1S/C9H15FN2O/c1-8(2,5-11)12-4-3-9(10,6-12)7-13/h13H,3-4,6-7H2,1-2H3
InChIKeyNITQAKNAOUQKPK-UHFFFAOYSA-N
XLogP0.69
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1-Tert-butyl-3-fluoropyrrolidin-3-yl)methanol
CID 90155876
(3-Fluoro-1-propan-2-ylpyrrolidin-3-yl)methanol
CID 131018705
3,3,3-Trifluoro-2-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanenitrile
CID 103368000
(1-Butan-2-yl-3-fluoropyrrolidin-3-yl)methanol
CID 126989170
(3-Fluoro-1-propylpyrrolidin-3-yl)methanol
CID 130754689
3-Fluoro-1-(3-hydroxy-2-methylpropyl)pyrrolidine-3-carbonitrile
CID 131131698
2-[3-Fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]butanenitrile
CID 131153866
3-[3-(Hydroxymethyl)pyrrolidin-1-yl]butanenitrile
CID 62371209
2-[3-(Hydroxymethyl)pyrrolidin-1-yl]propanenitrile
CID 62372259
3-[3-(Hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanenitrile
CID 62372777
2-[3-(Hydroxymethyl)pyrrolidin-1-yl]butanenitrile
CID 62372948
3-[3-(Hydroxymethyl)pyrrolidin-1-yl]propanenitrile
CID 62372957

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanenitrile (CID 126992186) is 2-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanenitrile is CC(C)(C#N)N1CCC(F)(CO)C1.
What is the InChIKey of 2-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanenitrile?
The InChIKey is NITQAKNAOUQKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FN2O/c1-8(2,5-11)12-4-3-9(10,6-12)7-13/h13H,3-4,6-7H2,1-2H3.
What are the key properties of 2-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanenitrile?
2-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanenitrile has a molecular weight of 186.23 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 126992186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).