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

C9H14F2N2 — CID 84661411

IUPAC2-[1-(3,3-difluoropropyl)pyrrolidin-3-yl]acetonitrile
SMILESN#CCC1CCN(CCC(F)F)C1
InChIInChI=1S/C9H14F2N2/c10-9(11)3-6-13-5-2-8(7-13)1-4-12/h8-9H,1-3,5-7H2
InChIKeyIDQQMPXZIOQWHK-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.88
Rot. Bonds4

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

2-[1-(3,3-difluoropropyl)pyrrolidin-3-yl]acetonitrile (PubChem CID 84661411) has the molecular formula C9H14F2N2 and a molecular weight of 188.22 g/mol. Its IUPAC name is 2-[1-(3,3-difluoropropyl)pyrrolidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(3,3-difluoropropyl)pyrrolidin-3-yl]acetonitrile
PubChem CID84661411
Molecular FormulaC9H14F2N2
Molecular Weight188.22 g/mol
Exact Mass188.11
IUPAC Name2-[1-(3,3-difluoropropyl)pyrrolidin-3-yl]acetonitrile
SMILESN#CCC1CCN(CCC(F)F)C1
InChIInChI=1S/C9H14F2N2/c10-9(11)3-6-13-5-2-8(7-13)1-4-12/h8-9H,1-3,5-7H2
InChIKeyIDQQMPXZIOQWHK-UHFFFAOYSA-N
XLogP1.88
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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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Related Compounds

3-Cyano-1-methyl-4-trifluoromethylpyrrolidine
CID 168433332
1-(2,2,2-Trifluoroethyl)piperidine-4-carbonitrile
CID 62076657
4,4-Difluoro-1-methylpyrrolidine-3-carbonitrile
CID 105530049
1-Ethyl-4,4-difluoro-2-methylpyrrolidine-2-carbonitrile
CID 154956020
Ethane;3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carbonitrile
CID 156893153
1-(1,2,2-Trifluoroethyl)piperidine-4-carbonitrile
CID 175543908
4,4-Difluoro-1-propan-2-ylpyrrolidine-3-carbonitrile
CID 176557044
4,4-Difluoro-1-methylpyrrolidine-3-carbonitrile;ethane
CID 176557080
1-Methyl-4-(trifluoromethyl)pyrrolidine-2-carbonitrile
CID 177906512
1-(2,2-Difluoroethyl)piperidine-4-carbonitrile
CID 64107231
1-(3,3,3-Trifluoropropyl)pyrrolidine-2-carbonitrile
CID 64555041
1-(3,3,3-Trifluoropropyl)piperidine-4-carbonitrile
CID 64555222

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,3-difluoropropyl)pyrrolidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-(3,3-difluoropropyl)pyrrolidin-3-yl]acetonitrile (CID 84661411) is 2-[1-(3,3-difluoropropyl)pyrrolidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(3,3-difluoropropyl)pyrrolidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(3,3-difluoropropyl)pyrrolidin-3-yl]acetonitrile is N#CCC1CCN(CCC(F)F)C1.
What is the InChIKey of 2-[1-(3,3-difluoropropyl)pyrrolidin-3-yl]acetonitrile?
The InChIKey is IDQQMPXZIOQWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N2/c10-9(11)3-6-13-5-2-8(7-13)1-4-12/h8-9H,1-3,5-7H2.
What are the key properties of 2-[1-(3,3-difluoropropyl)pyrrolidin-3-yl]acetonitrile?
2-[1-(3,3-difluoropropyl)pyrrolidin-3-yl]acetonitrile has a molecular weight of 188.22 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,3-difluoropropyl)pyrrolidin-3-yl]acetonitrile is sourced from PubChem (CID 84661411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).