(2S)-1-acetyl-4,4-difluoropyrrolidine-2-carbonitrile

C7H8F2N2O — CID 147880390

IUPAC(2S)-1-acetyl-4,4-difluoropyrrolidine-2-carbonitrile
SMILESCC(=O)N1CC(F)(F)C[C@H]1C#N
InChIInChI=1S/C7H8F2N2O/c1-5(12)11-4-7(8,9)2-6(11)3-10/h6H,2,4H2,1H3/t6-/m0/s1
InChIKeyIAIFIFCLTMRAGK-LURJTMIESA-N
MW174.15 g/mol
LogP0.77
Rot. Bonds

About (2S)-1-acetyl-4,4-difluoropyrrolidine-2-carbonitrile

(2S)-1-acetyl-4,4-difluoropyrrolidine-2-carbonitrile (PubChem CID 147880390) has the molecular formula C7H8F2N2O and a molecular weight of 174.15 g/mol. Its IUPAC name is (2S)-1-acetyl-4,4-difluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-acetyl-4,4-difluoropyrrolidine-2-carbonitrile
PubChem CID147880390
Molecular FormulaC7H8F2N2O
Molecular Weight174.15 g/mol
Exact Mass174.06
IUPAC Name(2S)-1-acetyl-4,4-difluoropyrrolidine-2-carbonitrile
SMILESCC(=O)N1CC(F)(F)C[C@H]1C#N
InChIInChI=1S/C7H8F2N2O/c1-5(12)11-4-7(8,9)2-6(11)3-10/h6H,2,4H2,1H3/t6-/m0/s1
InChIKeyIAIFIFCLTMRAGK-LURJTMIESA-N
XLogP0.77
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-acetyl-4,4-difluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-acetyl-4,4-difluoropyrrolidine-2-carbonitrile (CID 147880390) is (2S)-1-acetyl-4,4-difluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-acetyl-4,4-difluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-acetyl-4,4-difluoropyrrolidine-2-carbonitrile is CC(=O)N1CC(F)(F)C[C@H]1C#N.
What is the InChIKey of (2S)-1-acetyl-4,4-difluoropyrrolidine-2-carbonitrile?
The InChIKey is IAIFIFCLTMRAGK-LURJTMIESA-N. The full InChI is InChI=1S/C7H8F2N2O/c1-5(12)11-4-7(8,9)2-6(11)3-10/h6H,2,4H2,1H3/t6-/m0/s1.
What are the key properties of (2S)-1-acetyl-4,4-difluoropyrrolidine-2-carbonitrile?
(2S)-1-acetyl-4,4-difluoropyrrolidine-2-carbonitrile has a molecular weight of 174.15 g/mol, XLogP of 0.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-acetyl-4,4-difluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 147880390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).