(2S)-4,4-difluoro-1-methylpyrrolidine-2-carbonitrile;ethane

C8H14F2N2 — CID 143473733

IUPAC(2S)-4,4-difluoro-1-methylpyrrolidine-2-carbonitrile;ethane
SMILESCC.CN1CC(F)(F)C[C@H]1C#N
InChIInChI=1S/C6H8F2N2.C2H6/c1-10-4-6(7,8)2-5(10)3-9;1-2/h5H,2,4H2,1H3;1-2H3/t5-;/m0./s1
InChIKeyJAAFFTFCLBTKAU-JEDNCBNOSA-N
MW176.21 g/mol
LogP1.88
Rot. Bonds

About (2S)-4,4-difluoro-1-methylpyrrolidine-2-carbonitrile;ethane

(2S)-4,4-difluoro-1-methylpyrrolidine-2-carbonitrile;ethane (PubChem CID 143473733) has the molecular formula C8H14F2N2 and a molecular weight of 176.21 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1-methylpyrrolidine-2-carbonitrile;ethane.

Molecular Properties

Compound Name(2S)-4,4-difluoro-1-methylpyrrolidine-2-carbonitrile;ethane
PubChem CID143473733
Molecular FormulaC8H14F2N2
Molecular Weight176.21 g/mol
Exact Mass176.11
IUPAC Name(2S)-4,4-difluoro-1-methylpyrrolidine-2-carbonitrile;ethane
SMILESCC.CN1CC(F)(F)C[C@H]1C#N
InChIInChI=1S/C6H8F2N2.C2H6/c1-10-4-6(7,8)2-5(10)3-9;1-2/h5H,2,4H2,1H3;1-2H3/t5-;/m0./s1
InChIKeyJAAFFTFCLBTKAU-JEDNCBNOSA-N
XLogP1.88
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 ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-1-methylpyrrolidine-2-carbonitrile;ethane?
The IUPAC name of (2S)-4,4-difluoro-1-methylpyrrolidine-2-carbonitrile;ethane (CID 143473733) is (2S)-4,4-difluoro-1-methylpyrrolidine-2-carbonitrile;ethane.
What is the SMILES notation for (2S)-4,4-difluoro-1-methylpyrrolidine-2-carbonitrile;ethane?
The canonical SMILES for (2S)-4,4-difluoro-1-methylpyrrolidine-2-carbonitrile;ethane is CC.CN1CC(F)(F)C[C@H]1C#N.
What is the InChIKey of (2S)-4,4-difluoro-1-methylpyrrolidine-2-carbonitrile;ethane?
The InChIKey is JAAFFTFCLBTKAU-JEDNCBNOSA-N. The full InChI is InChI=1S/C6H8F2N2.C2H6/c1-10-4-6(7,8)2-5(10)3-9;1-2/h5H,2,4H2,1H3;1-2H3/t5-;/m0./s1.
What are the key properties of (2S)-4,4-difluoro-1-methylpyrrolidine-2-carbonitrile;ethane?
(2S)-4,4-difluoro-1-methylpyrrolidine-2-carbonitrile;ethane has a molecular weight of 176.21 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-difluoro-1-methylpyrrolidine-2-carbonitrile;ethane is sourced from PubChem (CID 143473733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).