2-[methyl(2-propan-2-yloxyethyl)amino]-5-(trifluoromethyl)benzonitrile

C14H17F3N2O — CID 80708513

IUPAC2-[methyl(2-propan-2-yloxyethyl)amino]-5-(trifluoromethyl)benzonitrile
SMILESCC(C)OCCN(C)c1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C14H17F3N2O/c1-10(2)20-7-6-19(3)13-5-4-12(14(15,16)17)8-11(13)9-18/h4-5,8,10H,6-7H2,1-3H3
InChIKeyAACODXCQVHWRFQ-UHFFFAOYSA-N
MW286.30 g/mol
LogP3.44
Rot. Bonds5

About 2-[methyl(2-propan-2-yloxyethyl)amino]-5-(trifluoromethyl)benzonitrile

2-[methyl(2-propan-2-yloxyethyl)amino]-5-(trifluoromethyl)benzonitrile (PubChem CID 80708513) has the molecular formula C14H17F3N2O and a molecular weight of 286.30 g/mol. Its IUPAC name is 2-[methyl(2-propan-2-yloxyethyl)amino]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[methyl(2-propan-2-yloxyethyl)amino]-5-(trifluoromethyl)benzonitrile
PubChem CID80708513
Molecular FormulaC14H17F3N2O
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name2-[methyl(2-propan-2-yloxyethyl)amino]-5-(trifluoromethyl)benzonitrile
SMILESCC(C)OCCN(C)c1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C14H17F3N2O/c1-10(2)20-7-6-19(3)13-5-4-12(14(15,16)17)8-11(13)9-18/h4-5,8,10H,6-7H2,1-3H3
InChIKeyAACODXCQVHWRFQ-UHFFFAOYSA-N
XLogP3.44
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[methyl(2-propan-2-yloxyethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 81036011
3-[2-cyano-N-methyl-4-(trifluoromethyl)anilino]-N,2-dimethylpropanamide
CID 75482314
2-[2-cyano-N-methyl-4-(trifluoromethyl)anilino]acetamide
CID 43374255
1-N-methyl-1-N-(2-propan-2-yloxyethyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 81059481
2-(N-methylanilino)-5-(trifluoromethyl)benzonitrile
CID 43331029
2-[pentyl(propan-2-yl)amino]-5-(trifluoromethyl)benzonitrile
CID 63512311
2-(N,4-dimethylanilino)-5-(trifluoromethyl)benzonitrile
CID 63511664
4-amino-3-[methyl(2-propan-2-yloxyethyl)amino]benzonitrile
CID 104712165
2-chloro-4-[methyl(2-propan-2-yloxyethyl)amino]benzonitrile
CID 80708433
2-[2-[methyl(propan-2-yl)amino]ethylamino]-5-(trifluoromethyl)benzonitrile
CID 62639916
2-[(4-aminocyclohexyl)-methylamino]-5-(trifluoromethyl)benzonitrile
CID 79113655
ethane;N-(2-methoxyethyl)-N,2-dimethyl-4-(trifluoromethyl)aniline
CID 143095395

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(2-propan-2-yloxyethyl)amino]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[methyl(2-propan-2-yloxyethyl)amino]-5-(trifluoromethyl)benzonitrile (CID 80708513) is 2-[methyl(2-propan-2-yloxyethyl)amino]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[methyl(2-propan-2-yloxyethyl)amino]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[methyl(2-propan-2-yloxyethyl)amino]-5-(trifluoromethyl)benzonitrile is CC(C)OCCN(C)c1ccc(C(F)(F)F)cc1C#N.
What is the InChIKey of 2-[methyl(2-propan-2-yloxyethyl)amino]-5-(trifluoromethyl)benzonitrile?
The InChIKey is AACODXCQVHWRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O/c1-10(2)20-7-6-19(3)13-5-4-12(14(15,16)17)8-11(13)9-18/h4-5,8,10H,6-7H2,1-3H3.
What are the key properties of 2-[methyl(2-propan-2-yloxyethyl)amino]-5-(trifluoromethyl)benzonitrile?
2-[methyl(2-propan-2-yloxyethyl)amino]-5-(trifluoromethyl)benzonitrile has a molecular weight of 286.30 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(2-propan-2-yloxyethyl)amino]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 80708513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).