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

C14H16F3N3O — CID 61452628

IUPAC2-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-N-propylacetamide
SMILESCCCNC(=O)CN(C)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C14H16F3N3O/c1-3-6-19-13(21)9-20(2)11-5-4-10(8-18)12(7-11)14(15,16)17/h4-5,7H,3,6,9H2,1-2H3,(H,19,21)
InChIKeyQRMFIQJVKSFTGG-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.54
Rot. Bonds5

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

2-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-N-propylacetamide (PubChem CID 61452628) has the molecular formula C14H16F3N3O and a molecular weight of 299.30 g/mol. Its IUPAC name is 2-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-N-propylacetamide.

Molecular Properties

Compound Name2-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-N-propylacetamide
PubChem CID61452628
Molecular FormulaC14H16F3N3O
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC Name2-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-N-propylacetamide
SMILESCCCNC(=O)CN(C)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C14H16F3N3O/c1-3-6-19-13(21)9-20(2)11-5-4-10(8-18)12(7-11)14(15,16)17/h4-5,7H,3,6,9H2,1-2H3,(H,19,21)
InChIKeyQRMFIQJVKSFTGG-UHFFFAOYSA-N
XLogP2.54
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-N,N-dimethylacetamide
CID 43375326
2-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-N,N-diethylacetamide
CID 60581890
4-[methyl(propyl)amino]-2-(trifluoromethyl)benzonitrile
CID 43271422
2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]-N-[(4-fluorophenyl)methyl]acetamide
CID 11668012
2-[(2-cyano-4-pyridinyl)-methylamino]-N-propylacetamide
CID 62936241
4-(diethylamino)-2-(trifluoromethyl)benzonitrile
CID 11356913
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-(dibutylamino)-2-(trifluoromethyl)benzonitrile
CID 11392366
2-[(3-cyano-4-methoxyphenyl)methyl-methylamino]-N-propylacetamide
CID 65344306
2-[4-cyano-N-propyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-phenylethyl]acetamide
CID 11668233
N-[4-cyano-3-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-2-(propylamino)acetamide
CID 68582483

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-N-propylacetamide?
The IUPAC name of 2-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-N-propylacetamide (CID 61452628) is 2-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-N-propylacetamide.
What is the SMILES notation for 2-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-N-propylacetamide?
The canonical SMILES for 2-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-N-propylacetamide is CCCNC(=O)CN(C)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-N-propylacetamide?
The InChIKey is QRMFIQJVKSFTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O/c1-3-6-19-13(21)9-20(2)11-5-4-10(8-18)12(7-11)14(15,16)17/h4-5,7H,3,6,9H2,1-2H3,(H,19,21).
What are the key properties of 2-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-N-propylacetamide?
2-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-N-propylacetamide has a molecular weight of 299.30 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-N-propylacetamide is sourced from PubChem (CID 61452628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).