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

C7H11F3N2O — CID 103367037

IUPAC3,3,3-trifluoro-2-[(3-hydroxypropylamino)methyl]propanenitrile
SMILESN#CC(CNCCCO)C(F)(F)F
InChIInChI=1S/C7H11F3N2O/c8-7(9,10)6(4-11)5-12-2-1-3-13/h6,12-13H,1-3,5H2
InChIKeyPNMXIDUPFNXGAO-UHFFFAOYSA-N
MW196.17 g/mol
LogP0.66
Rot. Bonds5

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

3,3,3-trifluoro-2-[(3-hydroxypropylamino)methyl]propanenitrile (PubChem CID 103367037) has the molecular formula C7H11F3N2O and a molecular weight of 196.17 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(3-hydroxypropylamino)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(3-hydroxypropylamino)methyl]propanenitrile
PubChem CID103367037
Molecular FormulaC7H11F3N2O
Molecular Weight196.17 g/mol
Exact Mass196.08
IUPAC Name3,3,3-trifluoro-2-[(3-hydroxypropylamino)methyl]propanenitrile
SMILESN#CC(CNCCCO)C(F)(F)F
InChIInChI=1S/C7H11F3N2O/c8-7(9,10)6(4-11)5-12-2-1-3-13/h6,12-13H,1-3,5H2
InChIKeyPNMXIDUPFNXGAO-UHFFFAOYSA-N
XLogP0.66
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 50.66
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-((2,2,2-Trifluoroethyl)amino)propan-1-ol
CID 43393584
3-[(3-Hydroxypropyl)amino]propanenitrile
CID 13556940
3-(3,3,3-Trifluoropropylamino)propan-1-ol
CID 60684384
3-((2,2-Difluoroethyl)amino)propan-1-ol
CID 60923074
2-Methyl-3-(2,2,2-trifluoroethylamino)propan-1-ol
CID 65035739
2-Methyl-3-(3,3,3-trifluoropropylamino)propan-1-ol
CID 65035980
3-(2,2-Difluoroethylamino)-2-methylpropan-1-ol
CID 65036331
3-[[3,3,3-Trifluoro-2-(trifluoromethyl)propyl]amino]propan-1-ol
CID 103309810
3,3,3-Trifluoro-2-[(2-hydroxyethylamino)methyl]propanenitrile
CID 103367031
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

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(3-hydroxypropylamino)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(3-hydroxypropylamino)methyl]propanenitrile (CID 103367037) is 3,3,3-trifluoro-2-[(3-hydroxypropylamino)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(3-hydroxypropylamino)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(3-hydroxypropylamino)methyl]propanenitrile is N#CC(CNCCCO)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(3-hydroxypropylamino)methyl]propanenitrile?
The InChIKey is PNMXIDUPFNXGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2O/c8-7(9,10)6(4-11)5-12-2-1-3-13/h6,12-13H,1-3,5H2.
What are the key properties of 3,3,3-trifluoro-2-[(3-hydroxypropylamino)methyl]propanenitrile?
3,3,3-trifluoro-2-[(3-hydroxypropylamino)methyl]propanenitrile has a molecular weight of 196.17 g/mol, XLogP of 0.66, 5 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-[(3-hydroxypropylamino)methyl]propanenitrile is sourced from PubChem (CID 103367037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).