3,3,3-trifluoro-2-[(2-hydroxyethylamino)methyl]propanenitrile

C6H9F3N2O — CID 103367031

IUPAC3,3,3-trifluoro-2-[(2-hydroxyethylamino)methyl]propanenitrile
SMILESN#CC(CNCCO)C(F)(F)F
InChIInChI=1S/C6H9F3N2O/c7-6(8,9)5(3-10)4-11-1-2-12/h5,11-12H,1-2,4H2
InChIKeyLFEQXCWZWVMWSM-UHFFFAOYSA-N
MW182.14 g/mol
LogP0.27
Rot. Bonds4

About 3,3,3-trifluoro-2-[(2-hydroxyethylamino)methyl]propanenitrile

3,3,3-trifluoro-2-[(2-hydroxyethylamino)methyl]propanenitrile (PubChem CID 103367031) has the molecular formula C6H9F3N2O and a molecular weight of 182.14 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(2-hydroxyethylamino)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(2-hydroxyethylamino)methyl]propanenitrile
PubChem CID103367031
Molecular FormulaC6H9F3N2O
Molecular Weight182.14 g/mol
Exact Mass182.07
IUPAC Name3,3,3-trifluoro-2-[(2-hydroxyethylamino)methyl]propanenitrile
SMILESN#CC(CNCCO)C(F)(F)F
InChIInChI=1S/C6H9F3N2O/c7-6(8,9)5(3-10)4-11-1-2-12/h5,11-12H,1-2,4H2
InChIKeyLFEQXCWZWVMWSM-UHFFFAOYSA-N
XLogP0.27
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 50.27
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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Related Compounds

3-[(2-Hydroxyethyl)amino]propanenitrile
CID 12937371
2-((3,3,3-Trifluoropropyl)amino)ethanol
CID 60684367
2-[[3,3,3-Trifluoro-2-(trifluoromethyl)propyl]amino]ethanol
CID 103309777
3,3,3-Trifluoro-2-[(2-methoxyethylamino)methyl]propanenitrile
CID 103366873
3,3,3-Trifluoro-2-[(1-hydroxybutan-2-ylamino)methyl]propanenitrile
CID 103367032
3,3,3-Trifluoro-2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]propanenitrile
CID 103367033
3,3,3-Trifluoro-2-[(2-hydroxypropylamino)methyl]propanenitrile
CID 103367035
3,3,3-Trifluoro-2-[(1-hydroxypropan-2-ylamino)methyl]propanenitrile
CID 103367036
3,3,3-Trifluoro-2-[(3-hydroxypropylamino)methyl]propanenitrile
CID 103367037
3,3,3-Trifluoro-2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]propanenitrile
CID 103367319
3,3,3-Trifluoro-2-[[(3-hydroxy-2-methylpropyl)amino]methyl]propanenitrile
CID 103367335
2-[(1,3-Dihydroxypropan-2-ylamino)methyl]-3,3,3-trifluoropropanenitrile
CID 103367347

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(2-hydroxyethylamino)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(2-hydroxyethylamino)methyl]propanenitrile (CID 103367031) is 3,3,3-trifluoro-2-[(2-hydroxyethylamino)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(2-hydroxyethylamino)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(2-hydroxyethylamino)methyl]propanenitrile is N#CC(CNCCO)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(2-hydroxyethylamino)methyl]propanenitrile?
The InChIKey is LFEQXCWZWVMWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N2O/c7-6(8,9)5(3-10)4-11-1-2-12/h5,11-12H,1-2,4H2.
What are the key properties of 3,3,3-trifluoro-2-[(2-hydroxyethylamino)methyl]propanenitrile?
3,3,3-trifluoro-2-[(2-hydroxyethylamino)methyl]propanenitrile has a molecular weight of 182.14 g/mol, XLogP of 0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(2-hydroxyethylamino)methyl]propanenitrile is sourced from PubChem (CID 103367031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).