3-fluoro-3-methyl-2-pyrrolidin-1-ylbutanenitrile

C9H15FN2 — CID 46894280

IUPAC3-fluoro-3-methyl-2-pyrrolidin-1-ylbutanenitrile
SMILESCC(C)(F)C(C#N)N1CCCC1
InChIInChI=1S/C9H15FN2/c1-9(2,10)8(7-11)12-5-3-4-6-12/h8H,3-6H2,1-2H3
InChIKeyPDPYWDQYDUJSRR-UHFFFAOYSA-N
MW170.23 g/mol
LogP1.72
Rot. Bonds2

About 3-fluoro-3-methyl-2-pyrrolidin-1-ylbutanenitrile

3-fluoro-3-methyl-2-pyrrolidin-1-ylbutanenitrile (PubChem CID 46894280) has the molecular formula C9H15FN2 and a molecular weight of 170.23 g/mol. Its IUPAC name is 3-fluoro-3-methyl-2-pyrrolidin-1-ylbutanenitrile.

Molecular Properties

Compound Name3-fluoro-3-methyl-2-pyrrolidin-1-ylbutanenitrile
PubChem CID46894280
Molecular FormulaC9H15FN2
Molecular Weight170.23 g/mol
Exact Mass170.12
IUPAC Name3-fluoro-3-methyl-2-pyrrolidin-1-ylbutanenitrile
SMILESCC(C)(F)C(C#N)N1CCCC1
InChIInChI=1S/C9H15FN2/c1-9(2,10)8(7-11)12-5-3-4-6-12/h8H,3-6H2,1-2H3
InChIKeyPDPYWDQYDUJSRR-UHFFFAOYSA-N
XLogP1.72
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-methyl-2-pyrrolidin-1-ylbutanenitrile?
The IUPAC name of 3-fluoro-3-methyl-2-pyrrolidin-1-ylbutanenitrile (CID 46894280) is 3-fluoro-3-methyl-2-pyrrolidin-1-ylbutanenitrile.
What is the SMILES notation for 3-fluoro-3-methyl-2-pyrrolidin-1-ylbutanenitrile?
The canonical SMILES for 3-fluoro-3-methyl-2-pyrrolidin-1-ylbutanenitrile is CC(C)(F)C(C#N)N1CCCC1.
What is the InChIKey of 3-fluoro-3-methyl-2-pyrrolidin-1-ylbutanenitrile?
The InChIKey is PDPYWDQYDUJSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FN2/c1-9(2,10)8(7-11)12-5-3-4-6-12/h8H,3-6H2,1-2H3.
What are the key properties of 3-fluoro-3-methyl-2-pyrrolidin-1-ylbutanenitrile?
3-fluoro-3-methyl-2-pyrrolidin-1-ylbutanenitrile has a molecular weight of 170.23 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-methyl-2-pyrrolidin-1-ylbutanenitrile is sourced from PubChem (CID 46894280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).