3-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanenitrile

C8H14F2N2O — CID 107479665

IUPAC3-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanenitrile
SMILESCC(CC#N)N(CCO)CC(F)F
InChIInChI=1S/C8H14F2N2O/c1-7(2-3-11)12(4-5-13)6-8(9)10/h7-8,13H,2,4-6H2,1H3
InChIKeyPPZQMMXIYKUUFZ-UHFFFAOYSA-N
MW192.21 g/mol
LogP0.85
Rot. Bonds6

About 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanenitrile

3-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanenitrile (PubChem CID 107479665) has the molecular formula C8H14F2N2O and a molecular weight of 192.21 g/mol. Its IUPAC name is 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanenitrile.

Molecular Properties

Compound Name3-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanenitrile
PubChem CID107479665
Molecular FormulaC8H14F2N2O
Molecular Weight192.21 g/mol
Exact Mass192.11
IUPAC Name3-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanenitrile
SMILESCC(CC#N)N(CCO)CC(F)F
InChIInChI=1S/C8H14F2N2O/c1-7(2-3-11)12(4-5-13)6-8(9)10/h7-8,13H,2,4-6H2,1H3
InChIKeyPPZQMMXIYKUUFZ-UHFFFAOYSA-N
XLogP0.85
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanenitrile?
The IUPAC name of 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanenitrile (CID 107479665) is 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanenitrile.
What is the SMILES notation for 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanenitrile?
The canonical SMILES for 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanenitrile is CC(CC#N)N(CCO)CC(F)F.
What is the InChIKey of 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanenitrile?
The InChIKey is PPZQMMXIYKUUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2N2O/c1-7(2-3-11)12(4-5-13)6-8(9)10/h7-8,13H,2,4-6H2,1H3.
What are the key properties of 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanenitrile?
3-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanenitrile has a molecular weight of 192.21 g/mol, XLogP of 0.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanenitrile is sourced from PubChem (CID 107479665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).