2-[1-(2,2-difluoropropyl)pyrrolidin-3-yl]acetonitrile

C9H14F2N2 — CID 84661418

IUPAC2-[1-(2,2-difluoropropyl)pyrrolidin-3-yl]acetonitrile
SMILESCC(F)(F)CN1CCC(CC#N)C1
InChIInChI=1S/C9H14F2N2/c1-9(10,11)7-13-5-3-8(6-13)2-4-12/h8H,2-3,5-7H2,1H3
InChIKeyNWZRFOAJBDALRY-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.88
Rot. Bonds3

About 2-[1-(2,2-difluoropropyl)pyrrolidin-3-yl]acetonitrile

2-[1-(2,2-difluoropropyl)pyrrolidin-3-yl]acetonitrile (PubChem CID 84661418) has the molecular formula C9H14F2N2 and a molecular weight of 188.22 g/mol. Its IUPAC name is 2-[1-(2,2-difluoropropyl)pyrrolidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(2,2-difluoropropyl)pyrrolidin-3-yl]acetonitrile
PubChem CID84661418
Molecular FormulaC9H14F2N2
Molecular Weight188.22 g/mol
Exact Mass188.11
IUPAC Name2-[1-(2,2-difluoropropyl)pyrrolidin-3-yl]acetonitrile
SMILESCC(F)(F)CN1CCC(CC#N)C1
InChIInChI=1S/C9H14F2N2/c1-9(10,11)7-13-5-3-8(6-13)2-4-12/h8H,2-3,5-7H2,1H3
InChIKeyNWZRFOAJBDALRY-UHFFFAOYSA-N
XLogP1.88
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2-difluoropropyl)pyrrolidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-(2,2-difluoropropyl)pyrrolidin-3-yl]acetonitrile (CID 84661418) is 2-[1-(2,2-difluoropropyl)pyrrolidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(2,2-difluoropropyl)pyrrolidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(2,2-difluoropropyl)pyrrolidin-3-yl]acetonitrile is CC(F)(F)CN1CCC(CC#N)C1.
What is the InChIKey of 2-[1-(2,2-difluoropropyl)pyrrolidin-3-yl]acetonitrile?
The InChIKey is NWZRFOAJBDALRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N2/c1-9(10,11)7-13-5-3-8(6-13)2-4-12/h8H,2-3,5-7H2,1H3.
What are the key properties of 2-[1-(2,2-difluoropropyl)pyrrolidin-3-yl]acetonitrile?
2-[1-(2,2-difluoropropyl)pyrrolidin-3-yl]acetonitrile has a molecular weight of 188.22 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-difluoropropyl)pyrrolidin-3-yl]acetonitrile is sourced from PubChem (CID 84661418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).