4,4-difluoro-1-methylpyrrolidine-3-carbonitrile;ethane

C8H14F2N2 — CID 176557080

IUPAC4,4-difluoro-1-methylpyrrolidine-3-carbonitrile;ethane
SMILESCC.CN1CC(C#N)C(F)(F)C1
InChIInChI=1S/C6H8F2N2.C2H6/c1-10-3-5(2-9)6(7,8)4-10;1-2/h5H,3-4H2,1H3;1-2H3
InChIKeyIVUXCJQAQQWFDY-UHFFFAOYSA-N
MW176.21 g/mol
LogP1.73
Rot. Bonds

About 4,4-difluoro-1-methylpyrrolidine-3-carbonitrile;ethane

4,4-difluoro-1-methylpyrrolidine-3-carbonitrile;ethane (PubChem CID 176557080) has the molecular formula C8H14F2N2 and a molecular weight of 176.21 g/mol. Its IUPAC name is 4,4-difluoro-1-methylpyrrolidine-3-carbonitrile;ethane.

Molecular Properties

Compound Name4,4-difluoro-1-methylpyrrolidine-3-carbonitrile;ethane
PubChem CID176557080
Molecular FormulaC8H14F2N2
Molecular Weight176.21 g/mol
Exact Mass176.11
IUPAC Name4,4-difluoro-1-methylpyrrolidine-3-carbonitrile;ethane
SMILESCC.CN1CC(C#N)C(F)(F)C1
InChIInChI=1S/C6H8F2N2.C2H6/c1-10-3-5(2-9)6(7,8)4-10;1-2/h5H,3-4H2,1H3;1-2H3
InChIKeyIVUXCJQAQQWFDY-UHFFFAOYSA-N
XLogP1.73
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Methylpyrrolidine-3-carbonitrile
CID 10866285
1-(2-Methylpropyl)pyrrolidine-3-carbonitrile
CID 71755797
3-Fluoro-3-methyl-2-pyrrolidin-1-ylbutanenitrile
CID 46894280
3-Cyano-1-methyl-4-trifluoromethylpyrrolidine
CID 168433332
3-Methyl-1-(3,3,3-trifluoropropyl)pyrrolidine
CID 60206407
4,4-Difluoro-1-methylpyrrolidine-3-carbonitrile
CID 105530049
4-(3,3-Difluoropyrrolidin-1-yl)butanenitrile
CID 116991599
(3S)-3-methyl-1-(3,3,3-trifluoropropyl)pyrrolidine
CID 117674312
(3R)-3-methyl-1-(3,3,3-trifluoropropyl)pyrrolidine
CID 117985653
1-Propyl-3-(trifluoromethyl)pyrrolidine
CID 129237774
3-Fluoro-1-propan-2-ylpyrrolidine-3-carbonitrile
CID 131085932
1-Ethyl-4,4-difluoro-2-methylpyrrolidine-2-carbonitrile
CID 154956020

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-methylpyrrolidine-3-carbonitrile;ethane?
The IUPAC name of 4,4-difluoro-1-methylpyrrolidine-3-carbonitrile;ethane (CID 176557080) is 4,4-difluoro-1-methylpyrrolidine-3-carbonitrile;ethane.
What is the SMILES notation for 4,4-difluoro-1-methylpyrrolidine-3-carbonitrile;ethane?
The canonical SMILES for 4,4-difluoro-1-methylpyrrolidine-3-carbonitrile;ethane is CC.CN1CC(C#N)C(F)(F)C1.
What is the InChIKey of 4,4-difluoro-1-methylpyrrolidine-3-carbonitrile;ethane?
The InChIKey is IVUXCJQAQQWFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2N2.C2H6/c1-10-3-5(2-9)6(7,8)4-10;1-2/h5H,3-4H2,1H3;1-2H3.
What are the key properties of 4,4-difluoro-1-methylpyrrolidine-3-carbonitrile;ethane?
4,4-difluoro-1-methylpyrrolidine-3-carbonitrile;ethane has a molecular weight of 176.21 g/mol, XLogP of 1.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-methylpyrrolidine-3-carbonitrile;ethane is sourced from PubChem (CID 176557080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).