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

C8H13F3N2O — CID 63900828

IUPAC2-methyl-3-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile
SMILESCC(C#N)CN(C)CC(O)C(F)(F)F
InChIInChI=1S/C8H13F3N2O/c1-6(3-12)4-13(2)5-7(14)8(9,10)11/h6-7,14H,4-5H2,1-2H3
InChIKeyNGCTYHVKMXPULU-UHFFFAOYSA-N
MW210.20 g/mol
LogP1.00
Rot. Bonds4

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

2-methyl-3-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile (PubChem CID 63900828) has the molecular formula C8H13F3N2O and a molecular weight of 210.20 g/mol. Its IUPAC name is 2-methyl-3-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile.

Molecular Properties

Compound Name2-methyl-3-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile
PubChem CID63900828
Molecular FormulaC8H13F3N2O
Molecular Weight210.20 g/mol
Exact Mass210.10
IUPAC Name2-methyl-3-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile
SMILESCC(C#N)CN(C)CC(O)C(F)(F)F
InChIInChI=1S/C8H13F3N2O/c1-6(3-12)4-13(2)5-7(14)8(9,10)11/h6-7,14H,4-5H2,1-2H3
InChIKeyNGCTYHVKMXPULU-UHFFFAOYSA-N
XLogP1.00
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile?
The IUPAC name of 2-methyl-3-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile (CID 63900828) is 2-methyl-3-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile.
What is the SMILES notation for 2-methyl-3-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile?
The canonical SMILES for 2-methyl-3-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile is CC(C#N)CN(C)CC(O)C(F)(F)F.
What is the InChIKey of 2-methyl-3-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile?
The InChIKey is NGCTYHVKMXPULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O/c1-6(3-12)4-13(2)5-7(14)8(9,10)11/h6-7,14H,4-5H2,1-2H3.
What are the key properties of 2-methyl-3-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile?
2-methyl-3-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile has a molecular weight of 210.20 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile is sourced from PubChem (CID 63900828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).