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

C7H11F3N2O — CID 103367035

IUPAC3,3,3-trifluoro-2-[(2-hydroxypropylamino)methyl]propanenitrile
SMILESCC(O)CNCC(C#N)C(F)(F)F
InChIInChI=1S/C7H11F3N2O/c1-5(13)3-12-4-6(2-11)7(8,9)10/h5-6,12-13H,3-4H2,1H3
InChIKeyBDYDNVBNWMIGBW-UHFFFAOYSA-N
MW196.17 g/mol
LogP0.66
Rot. Bonds4

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

3,3,3-trifluoro-2-[(2-hydroxypropylamino)methyl]propanenitrile (PubChem CID 103367035) has the molecular formula C7H11F3N2O and a molecular weight of 196.17 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(2-hydroxypropylamino)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(2-hydroxypropylamino)methyl]propanenitrile
PubChem CID103367035
Molecular FormulaC7H11F3N2O
Molecular Weight196.17 g/mol
Exact Mass196.08
IUPAC Name3,3,3-trifluoro-2-[(2-hydroxypropylamino)methyl]propanenitrile
SMILESCC(O)CNCC(C#N)C(F)(F)F
InChIInChI=1S/C7H11F3N2O/c1-5(13)3-12-4-6(2-11)7(8,9)10/h5-6,12-13H,3-4H2,1H3
InChIKeyBDYDNVBNWMIGBW-UHFFFAOYSA-N
XLogP0.66
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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

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Related Compounds

Propanenitrile, 3-((2-hydroxypropyl)amino
CID 20288957
3-(Ethylamino)-1,1,1-trifluoropropan-2-ol
CID 63900017
1-(2,2,2-Trifluoroethylamino)propan-2-ol
CID 43499848
3-(Tert-butylamino)-1,1,1-trifluoropropan-2-ol
CID 57957354
1,1,1-Trifluoro-3-[(2-methylpropyl)amino]propan-2-ol
CID 61529835
1,1,1-Trifluoro-3-(propylamino)propan-2-ol
CID 63902089
(2R)-3-(ethylamino)-1,1,1-trifluoropropan-2-ol
CID 96691737
(2R)-1-(2,2-difluoroethylamino)propan-2-ol
CID 106932381
(2R)-1,1,1-trifluoro-3-[2-(methylamino)ethylamino]propan-2-ol
CID 118190304
(2S)-1,1,1-trifluoro-3-[2-(methylamino)ethylamino]propan-2-ol
CID 118190317
1,1,1-Trifluoro-3-[2-(methylamino)ethylamino]propan-2-ol
CID 123282561
1,1,1-Trifluoro-3-[(3,3,3-trifluoro-2-methylpropyl)amino]propan-2-ol
CID 130418331

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(2-hydroxypropylamino)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(2-hydroxypropylamino)methyl]propanenitrile (CID 103367035) is 3,3,3-trifluoro-2-[(2-hydroxypropylamino)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(2-hydroxypropylamino)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(2-hydroxypropylamino)methyl]propanenitrile is CC(O)CNCC(C#N)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(2-hydroxypropylamino)methyl]propanenitrile?
The InChIKey is BDYDNVBNWMIGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2O/c1-5(13)3-12-4-6(2-11)7(8,9)10/h5-6,12-13H,3-4H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-[(2-hydroxypropylamino)methyl]propanenitrile?
3,3,3-trifluoro-2-[(2-hydroxypropylamino)methyl]propanenitrile has a molecular weight of 196.17 g/mol, XLogP of 0.66, 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-hydroxypropylamino)methyl]propanenitrile is sourced from PubChem (CID 103367035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).