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

C7H11F3N2O — CID 63900672

IUPAC2-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile
SMILESCCN(CC#N)CC(O)C(F)(F)F
InChIInChI=1S/C7H11F3N2O/c1-2-12(4-3-11)5-6(13)7(8,9)10/h6,13H,2,4-5H2,1H3
InChIKeyDWPYNHMTJGWGJE-UHFFFAOYSA-N
MW196.17 g/mol
LogP0.76
Rot. Bonds4

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

2-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile (PubChem CID 63900672) has the molecular formula C7H11F3N2O and a molecular weight of 196.17 g/mol. Its IUPAC name is 2-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile
PubChem CID63900672
Molecular FormulaC7H11F3N2O
Molecular Weight196.17 g/mol
Exact Mass196.08
IUPAC Name2-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile
SMILESCCN(CC#N)CC(O)C(F)(F)F
InChIInChI=1S/C7H11F3N2O/c1-2-12(4-3-11)5-6(13)7(8,9)10/h6,13H,2,4-5H2,1H3
InChIKeyDWPYNHMTJGWGJE-UHFFFAOYSA-N
XLogP0.76
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile?
The IUPAC name of 2-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile (CID 63900672) is 2-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile.
What is the SMILES notation for 2-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile?
The canonical SMILES for 2-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile is CCN(CC#N)CC(O)C(F)(F)F.
What is the InChIKey of 2-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile?
The InChIKey is DWPYNHMTJGWGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2O/c1-2-12(4-3-11)5-6(13)7(8,9)10/h6,13H,2,4-5H2,1H3.
What are the key properties of 2-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile?
2-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile has a molecular weight of 196.17 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile is sourced from PubChem (CID 63900672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).