3-[2-cyano-N-methyl-4-(trifluoromethyl)anilino]-N,2-dimethylpropanamide

C14H16F3N3O — CID 75482314

IUPAC3-[2-cyano-N-methyl-4-(trifluoromethyl)anilino]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)CN(C)c1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C14H16F3N3O/c1-9(13(21)19-2)8-20(3)12-5-4-11(14(15,16)17)6-10(12)7-18/h4-6,9H,8H2,1-3H3,(H,19,21)
InChIKeyBQSVICUIDIVZKO-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.40
Rot. Bonds4

About 3-[2-cyano-N-methyl-4-(trifluoromethyl)anilino]-N,2-dimethylpropanamide

3-[2-cyano-N-methyl-4-(trifluoromethyl)anilino]-N,2-dimethylpropanamide (PubChem CID 75482314) has the molecular formula C14H16F3N3O and a molecular weight of 299.30 g/mol. Its IUPAC name is 3-[2-cyano-N-methyl-4-(trifluoromethyl)anilino]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[2-cyano-N-methyl-4-(trifluoromethyl)anilino]-N,2-dimethylpropanamide
PubChem CID75482314
Molecular FormulaC14H16F3N3O
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC Name3-[2-cyano-N-methyl-4-(trifluoromethyl)anilino]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)CN(C)c1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C14H16F3N3O/c1-9(13(21)19-2)8-20(3)12-5-4-11(14(15,16)17)6-10(12)7-18/h4-6,9H,8H2,1-3H3,(H,19,21)
InChIKeyBQSVICUIDIVZKO-UHFFFAOYSA-N
XLogP2.40
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-cyano-N-methyl-4-(trifluoromethyl)anilino]acetamide
CID 43374255
2-[methyl(2-propan-2-yloxyethyl)amino]-5-(trifluoromethyl)benzonitrile
CID 80708513
3-(4-bromo-2-cyano-N-methylanilino)-2-methylpropanoic acid
CID 114890044
N,2-dimethyl-3-[methyl-[6-(methylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]propanamide
CID 106918708
methyl 3-[2-cyano-4-(trifluoromethyl)anilino]butanoate
CID 115911092
3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]-methylamino]-N,2-dimethylpropanamide
CID 111635202
3-(4-amino-2-iodo-N-methylanilino)-N,2-dimethylpropanamide
CID 106914273
2-[2-cyano-N-propyl-4-(trifluoromethyl)anilino]acetic acid
CID 61007398
3-[2-cyano-4-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid
CID 114898911
3-[2-chloro-4-(hydroxymethyl)-N-methylanilino]-N,2-dimethylpropanamide
CID 106916419
3-(2-amino-N-methylanilino)-N,2-dimethylpropanamide
CID 106914261
2-(N-methylanilino)-5-(trifluoromethyl)benzonitrile
CID 43331029

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyano-N-methyl-4-(trifluoromethyl)anilino]-N,2-dimethylpropanamide?
The IUPAC name of 3-[2-cyano-N-methyl-4-(trifluoromethyl)anilino]-N,2-dimethylpropanamide (CID 75482314) is 3-[2-cyano-N-methyl-4-(trifluoromethyl)anilino]-N,2-dimethylpropanamide.
What is the SMILES notation for 3-[2-cyano-N-methyl-4-(trifluoromethyl)anilino]-N,2-dimethylpropanamide?
The canonical SMILES for 3-[2-cyano-N-methyl-4-(trifluoromethyl)anilino]-N,2-dimethylpropanamide is CNC(=O)C(C)CN(C)c1ccc(C(F)(F)F)cc1C#N.
What is the InChIKey of 3-[2-cyano-N-methyl-4-(trifluoromethyl)anilino]-N,2-dimethylpropanamide?
The InChIKey is BQSVICUIDIVZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O/c1-9(13(21)19-2)8-20(3)12-5-4-11(14(15,16)17)6-10(12)7-18/h4-6,9H,8H2,1-3H3,(H,19,21).
What are the key properties of 3-[2-cyano-N-methyl-4-(trifluoromethyl)anilino]-N,2-dimethylpropanamide?
3-[2-cyano-N-methyl-4-(trifluoromethyl)anilino]-N,2-dimethylpropanamide has a molecular weight of 299.30 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyano-N-methyl-4-(trifluoromethyl)anilino]-N,2-dimethylpropanamide is sourced from PubChem (CID 75482314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).