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

C9H16F2N2O — CID 107479684

IUPAC3-[2,2-difluoroethyl(2-hydroxyethyl)amino]pentanenitrile
SMILESCCC(CC#N)N(CCO)CC(F)F
InChIInChI=1S/C9H16F2N2O/c1-2-8(3-4-12)13(5-6-14)7-9(10)11/h8-9,14H,2-3,5-7H2,1H3
InChIKeyGRDJAYSAAVPFIT-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.24
Rot. Bonds7

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

3-[2,2-difluoroethyl(2-hydroxyethyl)amino]pentanenitrile (PubChem CID 107479684) has the molecular formula C9H16F2N2O and a molecular weight of 206.24 g/mol. Its IUPAC name is 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]pentanenitrile.

Molecular Properties

Compound Name3-[2,2-difluoroethyl(2-hydroxyethyl)amino]pentanenitrile
PubChem CID107479684
Molecular FormulaC9H16F2N2O
Molecular Weight206.24 g/mol
Exact Mass206.12
IUPAC Name3-[2,2-difluoroethyl(2-hydroxyethyl)amino]pentanenitrile
SMILESCCC(CC#N)N(CCO)CC(F)F
InChIInChI=1S/C9H16F2N2O/c1-2-8(3-4-12)13(5-6-14)7-9(10)11/h8-9,14H,2-3,5-7H2,1H3
InChIKeyGRDJAYSAAVPFIT-UHFFFAOYSA-N
XLogP1.24
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.24
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]pentanenitrile?
The IUPAC name of 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]pentanenitrile (CID 107479684) is 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]pentanenitrile.
What is the SMILES notation for 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]pentanenitrile?
The canonical SMILES for 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]pentanenitrile is CCC(CC#N)N(CCO)CC(F)F.
What is the InChIKey of 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]pentanenitrile?
The InChIKey is GRDJAYSAAVPFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N2O/c1-2-8(3-4-12)13(5-6-14)7-9(10)11/h8-9,14H,2-3,5-7H2,1H3.
What are the key properties of 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]pentanenitrile?
3-[2,2-difluoroethyl(2-hydroxyethyl)amino]pentanenitrile has a molecular weight of 206.24 g/mol, XLogP of 1.24, 7 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]pentanenitrile is sourced from PubChem (CID 107479684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).