5-[(2,2-difluoro-3-hydroxypropyl)amino]-2,2-dimethylpentanenitrile

C10H18F2N2O — CID 106176562

IUPAC5-[(2,2-difluoro-3-hydroxypropyl)amino]-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCNCC(F)(F)CO
InChIInChI=1S/C10H18F2N2O/c1-9(2,6-13)4-3-5-14-7-10(11,12)8-15/h14-15H,3-5,7-8H2,1-2H3
InChIKeyNIHYRKOXCAUQEJ-UHFFFAOYSA-N
MW220.26 g/mol
LogP1.53
Rot. Bonds7

About 5-[(2,2-difluoro-3-hydroxypropyl)amino]-2,2-dimethylpentanenitrile

5-[(2,2-difluoro-3-hydroxypropyl)amino]-2,2-dimethylpentanenitrile (PubChem CID 106176562) has the molecular formula C10H18F2N2O and a molecular weight of 220.26 g/mol. Its IUPAC name is 5-[(2,2-difluoro-3-hydroxypropyl)amino]-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[(2,2-difluoro-3-hydroxypropyl)amino]-2,2-dimethylpentanenitrile
PubChem CID106176562
Molecular FormulaC10H18F2N2O
Molecular Weight220.26 g/mol
Exact Mass220.14
IUPAC Name5-[(2,2-difluoro-3-hydroxypropyl)amino]-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCNCC(F)(F)CO
InChIInChI=1S/C10H18F2N2O/c1-9(2,6-13)4-3-5-14-7-10(11,12)8-15/h14-15H,3-5,7-8H2,1-2H3
InChIKeyNIHYRKOXCAUQEJ-UHFFFAOYSA-N
XLogP1.53
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,2-difluoro-3-hydroxypropyl)amino]-2,2-dimethylpentanenitrile?
The IUPAC name of 5-[(2,2-difluoro-3-hydroxypropyl)amino]-2,2-dimethylpentanenitrile (CID 106176562) is 5-[(2,2-difluoro-3-hydroxypropyl)amino]-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-[(2,2-difluoro-3-hydroxypropyl)amino]-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-[(2,2-difluoro-3-hydroxypropyl)amino]-2,2-dimethylpentanenitrile is CC(C)(C#N)CCCNCC(F)(F)CO.
What is the InChIKey of 5-[(2,2-difluoro-3-hydroxypropyl)amino]-2,2-dimethylpentanenitrile?
The InChIKey is NIHYRKOXCAUQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2N2O/c1-9(2,6-13)4-3-5-14-7-10(11,12)8-15/h14-15H,3-5,7-8H2,1-2H3.
What are the key properties of 5-[(2,2-difluoro-3-hydroxypropyl)amino]-2,2-dimethylpentanenitrile?
5-[(2,2-difluoro-3-hydroxypropyl)amino]-2,2-dimethylpentanenitrile has a molecular weight of 220.26 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,2-difluoro-3-hydroxypropyl)amino]-2,2-dimethylpentanenitrile is sourced from PubChem (CID 106176562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).