3-(2,2-difluorocyclopropyl)-3-oxopropanenitrile

C6H5F2NO — CID 67088855

IUPAC3-(2,2-difluorocyclopropyl)-3-oxopropanenitrile
SMILESN#CCC(=O)C1CC1(F)F
InChIInChI=1S/C6H5F2NO/c7-6(8)3-4(6)5(10)1-2-9/h4H,1,3H2
InChIKeyLYSHEZFPPGXUDW-UHFFFAOYSA-N
MW145.11 g/mol
LogP1.12
Rot. Bonds2

About 3-(2,2-difluorocyclopropyl)-3-oxopropanenitrile

3-(2,2-difluorocyclopropyl)-3-oxopropanenitrile (PubChem CID 67088855) has the molecular formula C6H5F2NO and a molecular weight of 145.11 g/mol. Its IUPAC name is 3-(2,2-difluorocyclopropyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(2,2-difluorocyclopropyl)-3-oxopropanenitrile
PubChem CID67088855
Molecular FormulaC6H5F2NO
Molecular Weight145.11 g/mol
Exact Mass145.03
IUPAC Name3-(2,2-difluorocyclopropyl)-3-oxopropanenitrile
SMILESN#CCC(=O)C1CC1(F)F
InChIInChI=1S/C6H5F2NO/c7-6(8)3-4(6)5(10)1-2-9/h4H,1,3H2
InChIKeyLYSHEZFPPGXUDW-UHFFFAOYSA-N
XLogP1.12
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.11
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluorocyclopropyl)-3-oxopropanenitrile?
The IUPAC name of 3-(2,2-difluorocyclopropyl)-3-oxopropanenitrile (CID 67088855) is 3-(2,2-difluorocyclopropyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(2,2-difluorocyclopropyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(2,2-difluorocyclopropyl)-3-oxopropanenitrile is N#CCC(=O)C1CC1(F)F.
What is the InChIKey of 3-(2,2-difluorocyclopropyl)-3-oxopropanenitrile?
The InChIKey is LYSHEZFPPGXUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F2NO/c7-6(8)3-4(6)5(10)1-2-9/h4H,1,3H2.
What are the key properties of 3-(2,2-difluorocyclopropyl)-3-oxopropanenitrile?
3-(2,2-difluorocyclopropyl)-3-oxopropanenitrile has a molecular weight of 145.11 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluorocyclopropyl)-3-oxopropanenitrile is sourced from PubChem (CID 67088855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).