3,3,3-trifluoro-2-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]propanenitrile

C9H13F3N2O — CID 103372199

IUPAC3,3,3-trifluoro-2-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]propanenitrile
SMILESC=CCN(CCO)CC(C#N)C(F)(F)F
InChIInChI=1S/C9H13F3N2O/c1-2-3-14(4-5-15)7-8(6-13)9(10,11)12/h2,8,15H,1,3-5,7H2
InChIKeyYKKTWFPLUUZGPI-UHFFFAOYSA-N
MW222.21 g/mol
LogP1.17
Rot. Bonds6

About 3,3,3-trifluoro-2-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]propanenitrile

3,3,3-trifluoro-2-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]propanenitrile (PubChem CID 103372199) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]propanenitrile
PubChem CID103372199
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name3,3,3-trifluoro-2-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]propanenitrile
SMILESC=CCN(CCO)CC(C#N)C(F)(F)F
InChIInChI=1S/C9H13F3N2O/c1-2-3-14(4-5-15)7-8(6-13)9(10,11)12/h2,8,15H,1,3-5,7H2
InChIKeyYKKTWFPLUUZGPI-UHFFFAOYSA-N
XLogP1.17
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[prop-2-enyl(2,2,2-trifluoroethyl)amino]ethanol
CID 115631860
5-[2-hydroxyethyl(prop-2-enyl)amino]-2,2-dimethylpentanenitrile
CID 111565160
2-[(2-amino-2-oxoethyl)-(2-cyano-3,3,3-trifluoropropyl)amino]acetamide
CID 103367872
6-[2-hydroxyethyl(prop-2-enyl)amino]-2,2-dimethylhexanenitrile
CID 106713825
2-[(2-cyano-3,3,3-trifluoropropyl)-propylamino]acetic acid
CID 103371515
2-[[2-cyanoethyl(2-methylpropyl)amino]methyl]-3,3,3-trifluoropropanenitrile
CID 103367843
2-[(2-cyano-3,3,3-trifluoropropyl)-ethylamino]acetic acid
CID 103371514
1-[2-hydroxyethyl(prop-2-enyl)amino]-2-methylbutan-2-ol
CID 114496866
2-[2-ethylhexyl(prop-2-enyl)amino]ethanol
CID 104627908
2-[prop-2-enyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethanol
CID 115633472
2-[(2-cyano-3,3,3-trifluoropropyl)-ethylamino]-N-methylacetamide
CID 103367792
2-cyano-N-(2-hydroxyethyl)-2-methyl-N-prop-2-enylpropanamide
CID 115776126

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]propanenitrile (CID 103372199) is 3,3,3-trifluoro-2-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]propanenitrile is C=CCN(CCO)CC(C#N)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]propanenitrile?
The InChIKey is YKKTWFPLUUZGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c1-2-3-14(4-5-15)7-8(6-13)9(10,11)12/h2,8,15H,1,3-5,7H2.
What are the key properties of 3,3,3-trifluoro-2-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]propanenitrile?
3,3,3-trifluoro-2-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]propanenitrile has a molecular weight of 222.21 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]propanenitrile is sourced from PubChem (CID 103372199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).