2-[2-(fluoromethyl)pyrrolidin-1-yl]sulfonylacetonitrile

C7H11FN2O2S — CID 131107603

IUPAC2-[2-(fluoromethyl)pyrrolidin-1-yl]sulfonylacetonitrile
SMILESN#CCS(=O)(=O)N1CCCC1CF
InChIInChI=1S/C7H11FN2O2S/c8-6-7-2-1-4-10(7)13(11,12)5-3-9/h7H,1-2,4-6H2
InChIKeyKMGHUCYGNIJHKQ-UHFFFAOYSA-N
MW206.24 g/mol
LogP0.27
Rot. Bonds3

About 2-[2-(fluoromethyl)pyrrolidin-1-yl]sulfonylacetonitrile

2-[2-(fluoromethyl)pyrrolidin-1-yl]sulfonylacetonitrile (PubChem CID 131107603) has the molecular formula C7H11FN2O2S and a molecular weight of 206.24 g/mol. Its IUPAC name is 2-[2-(fluoromethyl)pyrrolidin-1-yl]sulfonylacetonitrile.

Molecular Properties

Compound Name2-[2-(fluoromethyl)pyrrolidin-1-yl]sulfonylacetonitrile
PubChem CID131107603
Molecular FormulaC7H11FN2O2S
Molecular Weight206.24 g/mol
Exact Mass206.05
IUPAC Name2-[2-(fluoromethyl)pyrrolidin-1-yl]sulfonylacetonitrile
SMILESN#CCS(=O)(=O)N1CCCC1CF
InChIInChI=1S/C7H11FN2O2S/c8-6-7-2-1-4-10(7)13(11,12)5-3-9/h7H,1-2,4-6H2
InChIKeyKMGHUCYGNIJHKQ-UHFFFAOYSA-N
XLogP0.27
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(fluoromethyl)pyrrolidin-1-yl]sulfonylacetonitrile?
The IUPAC name of 2-[2-(fluoromethyl)pyrrolidin-1-yl]sulfonylacetonitrile (CID 131107603) is 2-[2-(fluoromethyl)pyrrolidin-1-yl]sulfonylacetonitrile.
What is the SMILES notation for 2-[2-(fluoromethyl)pyrrolidin-1-yl]sulfonylacetonitrile?
The canonical SMILES for 2-[2-(fluoromethyl)pyrrolidin-1-yl]sulfonylacetonitrile is N#CCS(=O)(=O)N1CCCC1CF.
What is the InChIKey of 2-[2-(fluoromethyl)pyrrolidin-1-yl]sulfonylacetonitrile?
The InChIKey is KMGHUCYGNIJHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FN2O2S/c8-6-7-2-1-4-10(7)13(11,12)5-3-9/h7H,1-2,4-6H2.
What are the key properties of 2-[2-(fluoromethyl)pyrrolidin-1-yl]sulfonylacetonitrile?
2-[2-(fluoromethyl)pyrrolidin-1-yl]sulfonylacetonitrile has a molecular weight of 206.24 g/mol, XLogP of 0.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(fluoromethyl)pyrrolidin-1-yl]sulfonylacetonitrile is sourced from PubChem (CID 131107603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).