2-[2-(2-methylprop-2-enoxy)ethylamino]-5-(trifluoromethyl)benzonitrile

C14H15F3N2O — CID 115698517

IUPAC2-[2-(2-methylprop-2-enoxy)ethylamino]-5-(trifluoromethyl)benzonitrile
SMILESC=C(C)COCCNc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C14H15F3N2O/c1-10(2)9-20-6-5-19-13-4-3-12(14(15,16)17)7-11(13)8-18/h3-4,7,19H,1,5-6,9H2,2H3
InChIKeyBEELOZVHIKCBJK-UHFFFAOYSA-N
MW284.28 g/mol
LogP3.58
Rot. Bonds6

About 2-[2-(2-methylprop-2-enoxy)ethylamino]-5-(trifluoromethyl)benzonitrile

2-[2-(2-methylprop-2-enoxy)ethylamino]-5-(trifluoromethyl)benzonitrile (PubChem CID 115698517) has the molecular formula C14H15F3N2O and a molecular weight of 284.28 g/mol. Its IUPAC name is 2-[2-(2-methylprop-2-enoxy)ethylamino]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[2-(2-methylprop-2-enoxy)ethylamino]-5-(trifluoromethyl)benzonitrile
PubChem CID115698517
Molecular FormulaC14H15F3N2O
Molecular Weight284.28 g/mol
Exact Mass284.11
IUPAC Name2-[2-(2-methylprop-2-enoxy)ethylamino]-5-(trifluoromethyl)benzonitrile
SMILESC=C(C)COCCNc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C14H15F3N2O/c1-10(2)9-20-6-5-19-13-4-3-12(14(15,16)17)7-11(13)8-18/h3-4,7,19H,1,5-6,9H2,2H3
InChIKeyBEELOZVHIKCBJK-UHFFFAOYSA-N
XLogP3.58
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(butylamino)-5-(trifluoromethyl)benzonitrile
CID 43153532
2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-(trifluoromethyl)benzonitrile
CID 106254470
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-5-(trifluoromethyl)benzonitrile
CID 133459087
3-[2-cyano-4-(trifluoromethyl)anilino]propanoic acid
CID 43331025
2-[2-[methyl(propan-2-yl)amino]ethylamino]-5-(trifluoromethyl)benzonitrile
CID 62639916
2-(3-cyanopropylamino)-5-(trifluoromethyl)benzonitrile
CID 112556126
3-[2-cyano-4-(trifluoromethyl)anilino]propanamide
CID 43553728
2-amino-5-[2-(2-methylprop-2-enoxy)ethylamino]benzonitrile
CID 114465249
3-[2-(2-methylprop-2-enoxy)ethylamino]pyridine-4-carbonitrile
CID 115883851
5-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile
CID 63827205
N-[2-cyano-4-(trifluoromethyl)phenyl]acetamide
CID 67798826
2-(3-ethylsulfonylpropylamino)-5-(trifluoromethyl)benzonitrile
CID 115911140

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylprop-2-enoxy)ethylamino]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[2-(2-methylprop-2-enoxy)ethylamino]-5-(trifluoromethyl)benzonitrile (CID 115698517) is 2-[2-(2-methylprop-2-enoxy)ethylamino]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[2-(2-methylprop-2-enoxy)ethylamino]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[2-(2-methylprop-2-enoxy)ethylamino]-5-(trifluoromethyl)benzonitrile is C=C(C)COCCNc1ccc(C(F)(F)F)cc1C#N.
What is the InChIKey of 2-[2-(2-methylprop-2-enoxy)ethylamino]-5-(trifluoromethyl)benzonitrile?
The InChIKey is BEELOZVHIKCBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O/c1-10(2)9-20-6-5-19-13-4-3-12(14(15,16)17)7-11(13)8-18/h3-4,7,19H,1,5-6,9H2,2H3.
What are the key properties of 2-[2-(2-methylprop-2-enoxy)ethylamino]-5-(trifluoromethyl)benzonitrile?
2-[2-(2-methylprop-2-enoxy)ethylamino]-5-(trifluoromethyl)benzonitrile has a molecular weight of 284.28 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylprop-2-enoxy)ethylamino]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 115698517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).