3,3,3-trifluoro-2-[[(3-hydroxy-2-methylpropyl)amino]methyl]propanenitrile

C8H13F3N2O — CID 103367335

IUPAC3,3,3-trifluoro-2-[[(3-hydroxy-2-methylpropyl)amino]methyl]propanenitrile
SMILESCC(CO)CNCC(C#N)C(F)(F)F
InChIInChI=1S/C8H13F3N2O/c1-6(5-14)3-13-4-7(2-12)8(9,10)11/h6-7,13-14H,3-5H2,1H3
InChIKeyQBMRMILRIWUPNC-UHFFFAOYSA-N
MW210.20 g/mol
LogP0.91
Rot. Bonds5

About 3,3,3-trifluoro-2-[[(3-hydroxy-2-methylpropyl)amino]methyl]propanenitrile

3,3,3-trifluoro-2-[[(3-hydroxy-2-methylpropyl)amino]methyl]propanenitrile (PubChem CID 103367335) has the molecular formula C8H13F3N2O and a molecular weight of 210.20 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[(3-hydroxy-2-methylpropyl)amino]methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[(3-hydroxy-2-methylpropyl)amino]methyl]propanenitrile
PubChem CID103367335
Molecular FormulaC8H13F3N2O
Molecular Weight210.20 g/mol
Exact Mass210.10
IUPAC Name3,3,3-trifluoro-2-[[(3-hydroxy-2-methylpropyl)amino]methyl]propanenitrile
SMILESCC(CO)CNCC(C#N)C(F)(F)F
InChIInChI=1S/C8H13F3N2O/c1-6(5-14)3-13-4-7(2-12)8(9,10)11/h6-7,13-14H,3-5H2,1H3
InChIKeyQBMRMILRIWUPNC-UHFFFAOYSA-N
XLogP0.91
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
2,2-Difluoro-3-[(3-methoxy-2-methylpropyl)amino]propan-1-ol
CID 102673316
3-[[2-(Aminomethyl)-3,3,3-trifluoropropyl]-ethylamino]propan-1-ol
CID 103366459
2-[(3-Ethoxypropylamino)methyl]-3,3,3-trifluoropropanenitrile
CID 103366979
3,3,3-Trifluoro-2-[(3-methoxypropylamino)methyl]propanenitrile
CID 103367016
3,3,3-Trifluoro-2-[(2-hydroxyethylamino)methyl]propanenitrile
CID 103367031
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

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[(3-hydroxy-2-methylpropyl)amino]methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[[(3-hydroxy-2-methylpropyl)amino]methyl]propanenitrile (CID 103367335) is 3,3,3-trifluoro-2-[[(3-hydroxy-2-methylpropyl)amino]methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[[(3-hydroxy-2-methylpropyl)amino]methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[[(3-hydroxy-2-methylpropyl)amino]methyl]propanenitrile is CC(CO)CNCC(C#N)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[(3-hydroxy-2-methylpropyl)amino]methyl]propanenitrile?
The InChIKey is QBMRMILRIWUPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O/c1-6(5-14)3-13-4-7(2-12)8(9,10)11/h6-7,13-14H,3-5H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-[[(3-hydroxy-2-methylpropyl)amino]methyl]propanenitrile?
3,3,3-trifluoro-2-[[(3-hydroxy-2-methylpropyl)amino]methyl]propanenitrile has a molecular weight of 210.20 g/mol, XLogP of 0.91, 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-hydroxy-2-methylpropyl)amino]methyl]propanenitrile is sourced from PubChem (CID 103367335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).