3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]butanenitrile

C8H13F3N2O — CID 107479705

IUPAC3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]butanenitrile
SMILESCC(CC#N)N(CCO)CC(F)(F)F
InChIInChI=1S/C8H13F3N2O/c1-7(2-3-12)13(4-5-14)6-8(9,10)11/h7,14H,2,4-6H2,1H3
InChIKeyDRJXCMADUDXLBF-UHFFFAOYSA-N
MW210.20 g/mol
LogP1.15
Rot. Bonds5

About 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]butanenitrile

3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]butanenitrile (PubChem CID 107479705) has the molecular formula C8H13F3N2O and a molecular weight of 210.20 g/mol. Its IUPAC name is 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]butanenitrile.

Molecular Properties

Compound Name3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]butanenitrile
PubChem CID107479705
Molecular FormulaC8H13F3N2O
Molecular Weight210.20 g/mol
Exact Mass210.10
IUPAC Name3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]butanenitrile
SMILESCC(CC#N)N(CCO)CC(F)(F)F
InChIInChI=1S/C8H13F3N2O/c1-7(2-3-12)13(4-5-14)6-8(9,10)11/h7,14H,2,4-6H2,1H3
InChIKeyDRJXCMADUDXLBF-UHFFFAOYSA-N
XLogP1.15
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]butanenitrile?
The IUPAC name of 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]butanenitrile (CID 107479705) is 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]butanenitrile.
What is the SMILES notation for 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]butanenitrile?
The canonical SMILES for 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]butanenitrile is CC(CC#N)N(CCO)CC(F)(F)F.
What is the InChIKey of 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]butanenitrile?
The InChIKey is DRJXCMADUDXLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O/c1-7(2-3-12)13(4-5-14)6-8(9,10)11/h7,14H,2,4-6H2,1H3.
What are the key properties of 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]butanenitrile?
3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]butanenitrile has a molecular weight of 210.20 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]butanenitrile is sourced from PubChem (CID 107479705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).