3,3,3-trifluoro-2-[(1-hydroxypropan-2-ylamino)methyl]propanenitrile

C7H11F3N2O — CID 103367036

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

About 3,3,3-trifluoro-2-[(1-hydroxypropan-2-ylamino)methyl]propanenitrile

3,3,3-trifluoro-2-[(1-hydroxypropan-2-ylamino)methyl]propanenitrile (PubChem CID 103367036) has the molecular formula C7H11F3N2O and a molecular weight of 196.17 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(1-hydroxypropan-2-ylamino)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(1-hydroxypropan-2-ylamino)methyl]propanenitrile
PubChem CID103367036
Molecular FormulaC7H11F3N2O
Molecular Weight196.17 g/mol
Exact Mass196.08
IUPAC Name3,3,3-trifluoro-2-[(1-hydroxypropan-2-ylamino)methyl]propanenitrile
SMILESCC(CO)NCC(C#N)C(F)(F)F
InChIInChI=1S/C7H11F3N2O/c1-5(4-13)12-3-6(2-11)7(8,9)10/h5-6,12-13H,3-4H2,1H3
InChIKeyTUEDJVPTFLEUKR-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

2-[(2,2,2-Trifluoroethyl)amino]butan-1-ol
CID 43499784
3-Fluoro-2-(2-methylpropylamino)propan-1-ol
CID 161475467
3-(2,2-Difluoroethylamino)-4-hydroxypentanenitrile
CID 169182628
4,4,4-Trifluoro-2-(propan-2-ylamino)butan-1-ol
CID 177955278
2-(3,3,3-Trifluoropropylamino)butan-1-ol
CID 60687126
2-(2,2-Difluoroethylamino)butan-1-ol
CID 60922929
3-Methyl-2-(2,2,2-trifluoroethylamino)butan-1-ol
CID 61318297
2-Methyl-2-(3,3,3-trifluoropropylamino)propan-1-ol
CID 64554589
2-(3,3,3-Trifluoropropylamino)propan-1-ol
CID 64554590
2-(2,2-Difluoroethylamino)-3-methylbutan-1-ol
CID 79249209
(2S)-3-methyl-2-(2,2,2-trifluoroethylamino)butan-1-ol
CID 79249814
(2S)-2-(2,2-difluoroethylamino)-3-methylbutan-1-ol
CID 79250376

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(1-hydroxypropan-2-ylamino)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(1-hydroxypropan-2-ylamino)methyl]propanenitrile (CID 103367036) is 3,3,3-trifluoro-2-[(1-hydroxypropan-2-ylamino)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(1-hydroxypropan-2-ylamino)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(1-hydroxypropan-2-ylamino)methyl]propanenitrile is CC(CO)NCC(C#N)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(1-hydroxypropan-2-ylamino)methyl]propanenitrile?
The InChIKey is TUEDJVPTFLEUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2O/c1-5(4-13)12-3-6(2-11)7(8,9)10/h5-6,12-13H,3-4H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-[(1-hydroxypropan-2-ylamino)methyl]propanenitrile?
3,3,3-trifluoro-2-[(1-hydroxypropan-2-ylamino)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-[(1-hydroxypropan-2-ylamino)methyl]propanenitrile is sourced from PubChem (CID 103367036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).