2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3,3,3-trifluoropropanenitrile

C8H13F3N2O2 — CID 103367471

IUPAC2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3,3,3-trifluoropropanenitrile
SMILESCC(CO)(CO)NCC(C#N)C(F)(F)F
InChIInChI=1S/C8H13F3N2O2/c1-7(4-14,5-15)13-3-6(2-12)8(9,10)11/h6,13-15H,3-5H2,1H3
InChIKeyJQPVMXFKAZPWOY-UHFFFAOYSA-N
MW226.20 g/mol
LogP0.02
Rot. Bonds5

About 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3,3,3-trifluoropropanenitrile

2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3,3,3-trifluoropropanenitrile (PubChem CID 103367471) has the molecular formula C8H13F3N2O2 and a molecular weight of 226.20 g/mol. Its IUPAC name is 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3,3,3-trifluoropropanenitrile
PubChem CID103367471
Molecular FormulaC8H13F3N2O2
Molecular Weight226.20 g/mol
Exact Mass226.09
IUPAC Name2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3,3,3-trifluoropropanenitrile
SMILESCC(CO)(CO)NCC(C#N)C(F)(F)F
InChIInChI=1S/C8H13F3N2O2/c1-7(4-14,5-15)13-3-6(2-12)8(9,10)11/h6,13-15H,3-5H2,1H3
InChIKeyJQPVMXFKAZPWOY-UHFFFAOYSA-N
XLogP0.02
TPSA76.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-Methyl-2-(2,2,2-trifluoroethylamino)propane-1,3-diol
CID 81963064
2-Methyl-2-(3,3,3-trifluoropropylamino)propane-1,3-diol
CID 81963152
2-Methyl-2-(4,4,4-trifluorobutylamino)propane-1,3-diol
CID 81963328
2-(2,2-Difluoroethylamino)-2-methylpropane-1,3-diol
CID 81963442
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-[(1-hydroxypropan-2-ylamino)methyl]propanenitrile
CID 103367036
3,3,3-Trifluoro-2-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]propanenitrile
CID 103367239
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 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3,3,3-trifluoropropanenitrile (CID 103367471) is 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3,3,3-trifluoropropanenitrile is CC(CO)(CO)NCC(C#N)C(F)(F)F.
What is the InChIKey of 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The InChIKey is JQPVMXFKAZPWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O2/c1-7(4-14,5-15)13-3-6(2-12)8(9,10)11/h6,13-15H,3-5H2,1H3.
What are the key properties of 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3,3,3-trifluoropropanenitrile?
2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3,3,3-trifluoropropanenitrile has a molecular weight of 226.20 g/mol, XLogP of 0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 103367471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).