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

C9H15FN2O — CID 131153866

IUPAC2-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCC(F)(CO)C1
InChIInChI=1S/C9H15FN2O/c1-2-8(5-11)12-4-3-9(10,6-12)7-13/h8,13H,2-4,6-7H2,1H3
InChIKeyCTSFFLKNFWZHDC-UHFFFAOYSA-N
MW186.23 g/mol
LogP0.69
Rot. Bonds3

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

2-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]butanenitrile (PubChem CID 131153866) 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]butanenitrile.

Molecular Properties

Compound Name2-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]butanenitrile
PubChem CID131153866
Molecular FormulaC9H15FN2O
Molecular Weight186.23 g/mol
Exact Mass186.12
IUPAC Name2-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCC(F)(CO)C1
InChIInChI=1S/C9H15FN2O/c1-2-8(5-11)12-4-3-9(10,6-12)7-13/h8,13H,2-4,6-7H2,1H3
InChIKeyCTSFFLKNFWZHDC-UHFFFAOYSA-N
XLogP0.69
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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

(3-Fluoro-1-propan-2-ylpyrrolidin-3-yl)methanol
CID 131018705
[1-(1-Fluoropropan-2-yl)pyrrolidin-3-yl]methanol
CID 156294522
4-Fluoro-1-(1-hydroxypropyl)-4-methylpyrrolidine-2-carbonitrile
CID 174277402
[(3R,4R)-4-fluoro-1-propan-2-ylpyrrolidin-3-yl]methanol
CID 177295195
[(3S,4S)-4-fluoro-1-propan-2-ylpyrrolidin-3-yl]methanol
CID 177295287
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
2-[3-Fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanenitrile
CID 126992186
3-Fluoro-1-(3-hydroxy-2-methylpropyl)pyrrolidine-3-carbonitrile
CID 131131698
4-Hydroxy-2-pyrrolidin-1-ylbutanenitrile
CID 154205711
3-(Hydroxymethyl)-1-methylpyrrolidine-3-carbonitrile
CID 167468472
(3R)-3-(hydroxymethyl)-1-methylpyrrolidine-3-carbonitrile
CID 167468907

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]butanenitrile?
The IUPAC name of 2-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]butanenitrile (CID 131153866) is 2-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]butanenitrile.
What is the SMILES notation for 2-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]butanenitrile?
The canonical SMILES for 2-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]butanenitrile is CCC(C#N)N1CCC(F)(CO)C1.
What is the InChIKey of 2-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]butanenitrile?
The InChIKey is CTSFFLKNFWZHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FN2O/c1-2-8(5-11)12-4-3-9(10,6-12)7-13/h8,13H,2-4,6-7H2,1H3.
What are the key properties of 2-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]butanenitrile?
2-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]butanenitrile has a molecular weight of 186.23 g/mol, XLogP of 0.69, 3 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]butanenitrile is sourced from PubChem (CID 131153866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).