1-(2,2-difluoroacetyl)pyrrolidine-2-carbonitrile

C7H8F2N2O — CID 103513769

IUPAC1-(2,2-difluoroacetyl)pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1C(=O)C(F)F
InChIInChI=1S/C7H8F2N2O/c8-6(9)7(12)11-3-1-2-5(11)4-10/h5-6H,1-3H2
InChIKeyLGCPKPLDNGIVMO-UHFFFAOYSA-N
MW174.15 g/mol
LogP0.77
Rot. Bonds1

About 1-(2,2-difluoroacetyl)pyrrolidine-2-carbonitrile

1-(2,2-difluoroacetyl)pyrrolidine-2-carbonitrile (PubChem CID 103513769) has the molecular formula C7H8F2N2O and a molecular weight of 174.15 g/mol. Its IUPAC name is 1-(2,2-difluoroacetyl)pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-(2,2-difluoroacetyl)pyrrolidine-2-carbonitrile
PubChem CID103513769
Molecular FormulaC7H8F2N2O
Molecular Weight174.15 g/mol
Exact Mass174.06
IUPAC Name1-(2,2-difluoroacetyl)pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1C(=O)C(F)F
InChIInChI=1S/C7H8F2N2O/c8-6(9)7(12)11-3-1-2-5(11)4-10/h5-6H,1-3H2
InChIKeyLGCPKPLDNGIVMO-UHFFFAOYSA-N
XLogP0.77
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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 1-(2,2-difluoroacetyl)pyrrolidine-2-carbonitrile?
The IUPAC name of 1-(2,2-difluoroacetyl)pyrrolidine-2-carbonitrile (CID 103513769) is 1-(2,2-difluoroacetyl)pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-(2,2-difluoroacetyl)pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-(2,2-difluoroacetyl)pyrrolidine-2-carbonitrile is N#CC1CCCN1C(=O)C(F)F.
What is the InChIKey of 1-(2,2-difluoroacetyl)pyrrolidine-2-carbonitrile?
The InChIKey is LGCPKPLDNGIVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2N2O/c8-6(9)7(12)11-3-1-2-5(11)4-10/h5-6H,1-3H2.
What are the key properties of 1-(2,2-difluoroacetyl)pyrrolidine-2-carbonitrile?
1-(2,2-difluoroacetyl)pyrrolidine-2-carbonitrile has a molecular weight of 174.15 g/mol, XLogP of 0.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroacetyl)pyrrolidine-2-carbonitrile is sourced from PubChem (CID 103513769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).