3-[(3,3-difluoro-2-hydroxypropyl)amino]butanenitrile

C7H12F2N2O — CID 103731773

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

About 3-[(3,3-difluoro-2-hydroxypropyl)amino]butanenitrile

3-[(3,3-difluoro-2-hydroxypropyl)amino]butanenitrile (PubChem CID 103731773) has the molecular formula C7H12F2N2O and a molecular weight of 178.18 g/mol. Its IUPAC name is 3-[(3,3-difluoro-2-hydroxypropyl)amino]butanenitrile.

Molecular Properties

Compound Name3-[(3,3-difluoro-2-hydroxypropyl)amino]butanenitrile
PubChem CID103731773
Molecular FormulaC7H12F2N2O
Molecular Weight178.18 g/mol
Exact Mass178.09
IUPAC Name3-[(3,3-difluoro-2-hydroxypropyl)amino]butanenitrile
SMILESCC(CC#N)NCC(O)C(F)F
InChIInChI=1S/C7H12F2N2O/c1-5(2-3-10)11-4-6(12)7(8)9/h5-7,11-12H,2,4H2,1H3
InChIKeyJOUOXGFOYZWHAV-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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-difluoro-2-hydroxypropyl)amino]butanenitrile?
The IUPAC name of 3-[(3,3-difluoro-2-hydroxypropyl)amino]butanenitrile (CID 103731773) is 3-[(3,3-difluoro-2-hydroxypropyl)amino]butanenitrile.
What is the SMILES notation for 3-[(3,3-difluoro-2-hydroxypropyl)amino]butanenitrile?
The canonical SMILES for 3-[(3,3-difluoro-2-hydroxypropyl)amino]butanenitrile is CC(CC#N)NCC(O)C(F)F.
What is the InChIKey of 3-[(3,3-difluoro-2-hydroxypropyl)amino]butanenitrile?
The InChIKey is JOUOXGFOYZWHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2N2O/c1-5(2-3-10)11-4-6(12)7(8)9/h5-7,11-12H,2,4H2,1H3.
What are the key properties of 3-[(3,3-difluoro-2-hydroxypropyl)amino]butanenitrile?
3-[(3,3-difluoro-2-hydroxypropyl)amino]butanenitrile 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-[(3,3-difluoro-2-hydroxypropyl)amino]butanenitrile is sourced from PubChem (CID 103731773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).