3-(2,2-difluoroethylamino)-4-hydroxypentanenitrile

C7H12F2N2O — CID 169182628

IUPAC3-(2,2-difluoroethylamino)-4-hydroxypentanenitrile
SMILESCC(O)C(CC#N)NCC(F)F
InChIInChI=1S/C7H12F2N2O/c1-5(12)6(2-3-10)11-4-7(8)9/h5-7,11-12H,2,4H2,1H3
InChIKeyITTSNICPOHJOBB-UHFFFAOYSA-N
MW178.18 g/mol
LogP0.50
Rot. Bonds5

About 3-(2,2-difluoroethylamino)-4-hydroxypentanenitrile

3-(2,2-difluoroethylamino)-4-hydroxypentanenitrile (PubChem CID 169182628) has the molecular formula C7H12F2N2O and a molecular weight of 178.18 g/mol. Its IUPAC name is 3-(2,2-difluoroethylamino)-4-hydroxypentanenitrile.

Molecular Properties

Compound Name3-(2,2-difluoroethylamino)-4-hydroxypentanenitrile
PubChem CID169182628
Molecular FormulaC7H12F2N2O
Molecular Weight178.18 g/mol
Exact Mass178.09
IUPAC Name3-(2,2-difluoroethylamino)-4-hydroxypentanenitrile
SMILESCC(O)C(CC#N)NCC(F)F
InChIInChI=1S/C7H12F2N2O/c1-5(12)6(2-3-10)11-4-7(8)9/h5-7,11-12H,2,4H2,1H3
InChIKeyITTSNICPOHJOBB-UHFFFAOYSA-N
XLogP0.50
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(2,2-difluoroethylamino)-4-hydroxypentanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethylamino)-4-hydroxypentanenitrile?
The IUPAC name of 3-(2,2-difluoroethylamino)-4-hydroxypentanenitrile (CID 169182628) is 3-(2,2-difluoroethylamino)-4-hydroxypentanenitrile.
What is the SMILES notation for 3-(2,2-difluoroethylamino)-4-hydroxypentanenitrile?
The canonical SMILES for 3-(2,2-difluoroethylamino)-4-hydroxypentanenitrile is CC(O)C(CC#N)NCC(F)F.
What is the InChIKey of 3-(2,2-difluoroethylamino)-4-hydroxypentanenitrile?
The InChIKey is ITTSNICPOHJOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2N2O/c1-5(12)6(2-3-10)11-4-7(8)9/h5-7,11-12H,2,4H2,1H3.
What are the key properties of 3-(2,2-difluoroethylamino)-4-hydroxypentanenitrile?
3-(2,2-difluoroethylamino)-4-hydroxypentanenitrile has a molecular weight of 178.18 g/mol, XLogP of 0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethylamino)-4-hydroxypentanenitrile is sourced from PubChem (CID 169182628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).