1-ethyl-4,4-difluoro-2-methylpyrrolidine-2-carbonitrile

C8H12F2N2 — CID 154956020

IUPAC1-ethyl-4,4-difluoro-2-methylpyrrolidine-2-carbonitrile
SMILESCCN1CC(F)(F)CC1(C)C#N
InChIInChI=1S/C8H12F2N2/c1-3-12-6-8(9,10)4-7(12,2)5-11/h3-4,6H2,1-2H3
InChIKeyQKBUPPMHSCKLGY-UHFFFAOYSA-N
MW174.19 g/mol
LogP1.63
Rot. Bonds1

About 1-ethyl-4,4-difluoro-2-methylpyrrolidine-2-carbonitrile

1-ethyl-4,4-difluoro-2-methylpyrrolidine-2-carbonitrile (PubChem CID 154956020) has the molecular formula C8H12F2N2 and a molecular weight of 174.19 g/mol. Its IUPAC name is 1-ethyl-4,4-difluoro-2-methylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-ethyl-4,4-difluoro-2-methylpyrrolidine-2-carbonitrile
PubChem CID154956020
Molecular FormulaC8H12F2N2
Molecular Weight174.19 g/mol
Exact Mass174.10
IUPAC Name1-ethyl-4,4-difluoro-2-methylpyrrolidine-2-carbonitrile
SMILESCCN1CC(F)(F)CC1(C)C#N
InChIInChI=1S/C8H12F2N2/c1-3-12-6-8(9,10)4-7(12,2)5-11/h3-4,6H2,1-2H3
InChIKeyQKBUPPMHSCKLGY-UHFFFAOYSA-N
XLogP1.63
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.19
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4,4-difluoro-2-methylpyrrolidine-2-carbonitrile?
The IUPAC name of 1-ethyl-4,4-difluoro-2-methylpyrrolidine-2-carbonitrile (CID 154956020) is 1-ethyl-4,4-difluoro-2-methylpyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-ethyl-4,4-difluoro-2-methylpyrrolidine-2-carbonitrile?
The canonical SMILES for 1-ethyl-4,4-difluoro-2-methylpyrrolidine-2-carbonitrile is CCN1CC(F)(F)CC1(C)C#N.
What is the InChIKey of 1-ethyl-4,4-difluoro-2-methylpyrrolidine-2-carbonitrile?
The InChIKey is QKBUPPMHSCKLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N2/c1-3-12-6-8(9,10)4-7(12,2)5-11/h3-4,6H2,1-2H3.
What are the key properties of 1-ethyl-4,4-difluoro-2-methylpyrrolidine-2-carbonitrile?
1-ethyl-4,4-difluoro-2-methylpyrrolidine-2-carbonitrile has a molecular weight of 174.19 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4,4-difluoro-2-methylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 154956020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).