5-[2-methoxyethyl(prop-2-enyl)amino]-2-(trifluoromethyl)benzonitrile

C14H15F3N2O — CID 103339028

IUPAC5-[2-methoxyethyl(prop-2-enyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESC=CCN(CCOC)c1ccc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C14H15F3N2O/c1-3-6-19(7-8-20-2)12-4-5-13(14(15,16)17)11(9-12)10-18/h3-5,9H,1,6-8H2,2H3
InChIKeyHSGAAELKLYCVHN-UHFFFAOYSA-N
MW284.28 g/mol
LogP3.22
Rot. Bonds6

About 5-[2-methoxyethyl(prop-2-enyl)amino]-2-(trifluoromethyl)benzonitrile

5-[2-methoxyethyl(prop-2-enyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 103339028) has the molecular formula C14H15F3N2O and a molecular weight of 284.28 g/mol. Its IUPAC name is 5-[2-methoxyethyl(prop-2-enyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-[2-methoxyethyl(prop-2-enyl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID103339028
Molecular FormulaC14H15F3N2O
Molecular Weight284.28 g/mol
Exact Mass284.11
IUPAC Name5-[2-methoxyethyl(prop-2-enyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESC=CCN(CCOC)c1ccc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C14H15F3N2O/c1-3-6-19(7-8-20-2)12-4-5-13(14(15,16)17)11(9-12)10-18/h3-5,9H,1,6-8H2,2H3
InChIKeyHSGAAELKLYCVHN-UHFFFAOYSA-N
XLogP3.22
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-methoxyethyl(prop-2-enyl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-[2-methoxyethyl(prop-2-enyl)amino]-2-(trifluoromethyl)benzonitrile (CID 103339028) is 5-[2-methoxyethyl(prop-2-enyl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-[2-methoxyethyl(prop-2-enyl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-[2-methoxyethyl(prop-2-enyl)amino]-2-(trifluoromethyl)benzonitrile is C=CCN(CCOC)c1ccc(C(F)(F)F)c(C#N)c1.
What is the InChIKey of 5-[2-methoxyethyl(prop-2-enyl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is HSGAAELKLYCVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O/c1-3-6-19(7-8-20-2)12-4-5-13(14(15,16)17)11(9-12)10-18/h3-5,9H,1,6-8H2,2H3.
What are the key properties of 5-[2-methoxyethyl(prop-2-enyl)amino]-2-(trifluoromethyl)benzonitrile?
5-[2-methoxyethyl(prop-2-enyl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 284.28 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methoxyethyl(prop-2-enyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 103339028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).