4-[2,2-dimethylpropyl(2-oxoethyl)amino]-2-(trifluoromethyl)benzonitrile

C15H17F3N2O — CID 11289510

IUPAC4-[2,2-dimethylpropyl(2-oxoethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)(C)CN(CC=O)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C15H17F3N2O/c1-14(2,3)10-20(6-7-21)12-5-4-11(9-19)13(8-12)15(16,17)18/h4-5,7-8H,6,10H2,1-3H3
InChIKeyMPKNIFAJTWFTGP-UHFFFAOYSA-N
MW298.31 g/mol
LogP3.63
Rot. Bonds4

About 4-[2,2-dimethylpropyl(2-oxoethyl)amino]-2-(trifluoromethyl)benzonitrile

4-[2,2-dimethylpropyl(2-oxoethyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 11289510) has the molecular formula C15H17F3N2O and a molecular weight of 298.31 g/mol. Its IUPAC name is 4-[2,2-dimethylpropyl(2-oxoethyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2,2-dimethylpropyl(2-oxoethyl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID11289510
Molecular FormulaC15H17F3N2O
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name4-[2,2-dimethylpropyl(2-oxoethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)(C)CN(CC=O)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C15H17F3N2O/c1-14(2,3)10-20(6-7-21)12-5-4-11(9-19)13(8-12)15(16,17)18/h4-5,7-8H,6,10H2,1-3H3
InChIKeyMPKNIFAJTWFTGP-UHFFFAOYSA-N
XLogP3.63
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2,3-dihydroxypropyl(2,2-dimethylpropyl)amino]-2-(trifluoromethyl)benzonitrile
CID 11198288
4-(diethylamino)-2-(trifluoromethyl)benzonitrile
CID 11356913
4-[3-methylbut-2-enyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 87471181
4-(dibutylamino)-2-(trifluoromethyl)benzonitrile
CID 11392366
4-[cyclopropylmethyl(ethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 63954569
2-[4-[2-[4-cyano-N-(2,2-dimethylpropyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]acetamide
CID 91408087
2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 62819452
4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[methyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 162220380
4-[methyl(propyl)amino]-2-(trifluoromethyl)benzonitrile
CID 43271422
4-[cyclopentyl(methyl)amino]-2-(trifluoromethyl)benzonitrile
CID 11521859
N-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]acetamide
CID 143635671
2-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-N,N-dimethylacetamide
CID 43375326

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-dimethylpropyl(2-oxoethyl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2,2-dimethylpropyl(2-oxoethyl)amino]-2-(trifluoromethyl)benzonitrile (CID 11289510) is 4-[2,2-dimethylpropyl(2-oxoethyl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2,2-dimethylpropyl(2-oxoethyl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2,2-dimethylpropyl(2-oxoethyl)amino]-2-(trifluoromethyl)benzonitrile is CC(C)(C)CN(CC=O)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[2,2-dimethylpropyl(2-oxoethyl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is MPKNIFAJTWFTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O/c1-14(2,3)10-20(6-7-21)12-5-4-11(9-19)13(8-12)15(16,17)18/h4-5,7-8H,6,10H2,1-3H3.
What are the key properties of 4-[2,2-dimethylpropyl(2-oxoethyl)amino]-2-(trifluoromethyl)benzonitrile?
4-[2,2-dimethylpropyl(2-oxoethyl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 298.31 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-dimethylpropyl(2-oxoethyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11289510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).