3-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]-2-methylpropanenitrile

C9H15F3N2O — CID 63900826

IUPAC3-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]-2-methylpropanenitrile
SMILESCCN(CC(C)C#N)CC(O)C(F)(F)F
InChIInChI=1S/C9H15F3N2O/c1-3-14(5-7(2)4-13)6-8(15)9(10,11)12/h7-8,15H,3,5-6H2,1-2H3
InChIKeyJVTUHBVFSOQKBQ-UHFFFAOYSA-N
MW224.23 g/mol
LogP1.39
Rot. Bonds5

About 3-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]-2-methylpropanenitrile

3-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]-2-methylpropanenitrile (PubChem CID 63900826) has the molecular formula C9H15F3N2O and a molecular weight of 224.23 g/mol. Its IUPAC name is 3-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]-2-methylpropanenitrile
PubChem CID63900826
Molecular FormulaC9H15F3N2O
Molecular Weight224.23 g/mol
Exact Mass224.11
IUPAC Name3-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]-2-methylpropanenitrile
SMILESCCN(CC(C)C#N)CC(O)C(F)(F)F
InChIInChI=1S/C9H15F3N2O/c1-3-14(5-7(2)4-13)6-8(15)9(10,11)12/h7-8,15H,3,5-6H2,1-2H3
InChIKeyJVTUHBVFSOQKBQ-UHFFFAOYSA-N
XLogP1.39
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]-2-methylpropanenitrile?
The IUPAC name of 3-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]-2-methylpropanenitrile (CID 63900826) is 3-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]-2-methylpropanenitrile?
The canonical SMILES for 3-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]-2-methylpropanenitrile is CCN(CC(C)C#N)CC(O)C(F)(F)F.
What is the InChIKey of 3-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]-2-methylpropanenitrile?
The InChIKey is JVTUHBVFSOQKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O/c1-3-14(5-7(2)4-13)6-8(15)9(10,11)12/h7-8,15H,3,5-6H2,1-2H3.
What are the key properties of 3-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]-2-methylpropanenitrile?
3-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]-2-methylpropanenitrile has a molecular weight of 224.23 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]-2-methylpropanenitrile is sourced from PubChem (CID 63900826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).