1-(2,2-difluoroacetyl)-3-fluoropyrrolidine-3-carbonitrile

C7H7F3N2O — CID 131084206

IUPAC1-(2,2-difluoroacetyl)-3-fluoropyrrolidine-3-carbonitrile
SMILESN#CC1(F)CCN(C(=O)C(F)F)C1
InChIInChI=1S/C7H7F3N2O/c8-5(9)6(13)12-2-1-7(10,3-11)4-12/h5H,1-2,4H2
InChIKeyNYUKBNJNPWBKLI-UHFFFAOYSA-N
MW192.14 g/mol
LogP0.72
Rot. Bonds1

About 1-(2,2-difluoroacetyl)-3-fluoropyrrolidine-3-carbonitrile

1-(2,2-difluoroacetyl)-3-fluoropyrrolidine-3-carbonitrile (PubChem CID 131084206) has the molecular formula C7H7F3N2O and a molecular weight of 192.14 g/mol. Its IUPAC name is 1-(2,2-difluoroacetyl)-3-fluoropyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-(2,2-difluoroacetyl)-3-fluoropyrrolidine-3-carbonitrile
PubChem CID131084206
Molecular FormulaC7H7F3N2O
Molecular Weight192.14 g/mol
Exact Mass192.05
IUPAC Name1-(2,2-difluoroacetyl)-3-fluoropyrrolidine-3-carbonitrile
SMILESN#CC1(F)CCN(C(=O)C(F)F)C1
InChIInChI=1S/C7H7F3N2O/c8-5(9)6(13)12-2-1-7(10,3-11)4-12/h5H,1-2,4H2
InChIKeyNYUKBNJNPWBKLI-UHFFFAOYSA-N
XLogP0.72
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.14
LogP ≤ 50.72
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)-3-fluoropyrrolidine-3-carbonitrile?
The IUPAC name of 1-(2,2-difluoroacetyl)-3-fluoropyrrolidine-3-carbonitrile (CID 131084206) is 1-(2,2-difluoroacetyl)-3-fluoropyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-(2,2-difluoroacetyl)-3-fluoropyrrolidine-3-carbonitrile?
The canonical SMILES for 1-(2,2-difluoroacetyl)-3-fluoropyrrolidine-3-carbonitrile is N#CC1(F)CCN(C(=O)C(F)F)C1.
What is the InChIKey of 1-(2,2-difluoroacetyl)-3-fluoropyrrolidine-3-carbonitrile?
The InChIKey is NYUKBNJNPWBKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O/c8-5(9)6(13)12-2-1-7(10,3-11)4-12/h5H,1-2,4H2.
What are the key properties of 1-(2,2-difluoroacetyl)-3-fluoropyrrolidine-3-carbonitrile?
1-(2,2-difluoroacetyl)-3-fluoropyrrolidine-3-carbonitrile has a molecular weight of 192.14 g/mol, XLogP of 0.72, 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)-3-fluoropyrrolidine-3-carbonitrile is sourced from PubChem (CID 131084206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).