2-[[ethyl(3-hydroxypropyl)amino]methyl]-3,3,3-trifluoropropanenitrile

C9H15F3N2O — CID 103368016

IUPAC2-[[ethyl(3-hydroxypropyl)amino]methyl]-3,3,3-trifluoropropanenitrile
SMILESCCN(CCCO)CC(C#N)C(F)(F)F
InChIInChI=1S/C9H15F3N2O/c1-2-14(4-3-5-15)7-8(6-13)9(10,11)12/h8,15H,2-5,7H2,1H3
InChIKeyVWYYSMCHUBXQDX-UHFFFAOYSA-N
MW224.23 g/mol
LogP1.39
Rot. Bonds6

About 2-[[ethyl(3-hydroxypropyl)amino]methyl]-3,3,3-trifluoropropanenitrile

2-[[ethyl(3-hydroxypropyl)amino]methyl]-3,3,3-trifluoropropanenitrile (PubChem CID 103368016) has the molecular formula C9H15F3N2O and a molecular weight of 224.23 g/mol. Its IUPAC name is 2-[[ethyl(3-hydroxypropyl)amino]methyl]-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-[[ethyl(3-hydroxypropyl)amino]methyl]-3,3,3-trifluoropropanenitrile
PubChem CID103368016
Molecular FormulaC9H15F3N2O
Molecular Weight224.23 g/mol
Exact Mass224.11
IUPAC Name2-[[ethyl(3-hydroxypropyl)amino]methyl]-3,3,3-trifluoropropanenitrile
SMILESCCN(CCCO)CC(C#N)C(F)(F)F
InChIInChI=1S/C9H15F3N2O/c1-2-14(4-3-5-15)7-8(6-13)9(10,11)12/h8,15H,2-5,7H2,1H3
InChIKeyVWYYSMCHUBXQDX-UHFFFAOYSA-N
XLogP1.39
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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 2-[[ethyl(3-hydroxypropyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-[[ethyl(3-hydroxypropyl)amino]methyl]-3,3,3-trifluoropropanenitrile (CID 103368016) is 2-[[ethyl(3-hydroxypropyl)amino]methyl]-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-[[ethyl(3-hydroxypropyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-[[ethyl(3-hydroxypropyl)amino]methyl]-3,3,3-trifluoropropanenitrile is CCN(CCCO)CC(C#N)C(F)(F)F.
What is the InChIKey of 2-[[ethyl(3-hydroxypropyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The InChIKey is VWYYSMCHUBXQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O/c1-2-14(4-3-5-15)7-8(6-13)9(10,11)12/h8,15H,2-5,7H2,1H3.
What are the key properties of 2-[[ethyl(3-hydroxypropyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
2-[[ethyl(3-hydroxypropyl)amino]methyl]-3,3,3-trifluoropropanenitrile has a molecular weight of 224.23 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl(3-hydroxypropyl)amino]methyl]-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 103368016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).