3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanenitrile

C8H13F3N2O — CID 63826814

IUPAC3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanenitrile
SMILESCC(CC#N)NCCOCC(F)(F)F
InChIInChI=1S/C8H13F3N2O/c1-7(2-3-12)13-4-5-14-6-8(9,10)11/h7,13H,2,4-6H2,1H3
InChIKeyUZSKCJHTTCGUSZ-UHFFFAOYSA-N
MW210.20 g/mol
LogP1.46
Rot. Bonds6

About 3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanenitrile

3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanenitrile (PubChem CID 63826814) has the molecular formula C8H13F3N2O and a molecular weight of 210.20 g/mol. Its IUPAC name is 3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanenitrile.

Molecular Properties

Compound Name3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanenitrile
PubChem CID63826814
Molecular FormulaC8H13F3N2O
Molecular Weight210.20 g/mol
Exact Mass210.10
IUPAC Name3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanenitrile
SMILESCC(CC#N)NCCOCC(F)(F)F
InChIInChI=1S/C8H13F3N2O/c1-7(2-3-12)13-4-5-14-6-8(9,10)11/h7,13H,2,4-6H2,1H3
InChIKeyUZSKCJHTTCGUSZ-UHFFFAOYSA-N
XLogP1.46
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanenitrile?
The IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanenitrile (CID 63826814) is 3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanenitrile.
What is the SMILES notation for 3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanenitrile?
The canonical SMILES for 3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanenitrile is CC(CC#N)NCCOCC(F)(F)F.
What is the InChIKey of 3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanenitrile?
The InChIKey is UZSKCJHTTCGUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O/c1-7(2-3-12)13-4-5-14-6-8(9,10)11/h7,13H,2,4-6H2,1H3.
What are the key properties of 3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanenitrile?
3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanenitrile has a molecular weight of 210.20 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanenitrile is sourced from PubChem (CID 63826814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).