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

C16H20F3N3O — CID 11313417

IUPAC2-[4-cyano-N-propyl-3-(trifluoromethyl)anilino]-N-propylacetamide
SMILESCCCNC(=O)CN(CCC)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H20F3N3O/c1-3-7-21-15(23)11-22(8-4-2)13-6-5-12(10-20)14(9-13)16(17,18)19/h5-6,9H,3-4,7-8,11H2,1-2H3,(H,21,23)
InChIKeyLWAGPEKVXZDYDF-UHFFFAOYSA-N
MW327.35 g/mol
LogP3.32
Rot. Bonds7

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

2-[4-cyano-N-propyl-3-(trifluoromethyl)anilino]-N-propylacetamide (PubChem CID 11313417) has the molecular formula C16H20F3N3O and a molecular weight of 327.35 g/mol. Its IUPAC name is 2-[4-cyano-N-propyl-3-(trifluoromethyl)anilino]-N-propylacetamide.

Molecular Properties

Compound Name2-[4-cyano-N-propyl-3-(trifluoromethyl)anilino]-N-propylacetamide
PubChem CID11313417
Molecular FormulaC16H20F3N3O
Molecular Weight327.35 g/mol
Exact Mass327.16
IUPAC Name2-[4-cyano-N-propyl-3-(trifluoromethyl)anilino]-N-propylacetamide
SMILESCCCNC(=O)CN(CCC)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H20F3N3O/c1-3-7-21-15(23)11-22(8-4-2)13-6-5-12(10-20)14(9-13)16(17,18)19/h5-6,9H,3-4,7-8,11H2,1-2H3,(H,21,23)
InChIKeyLWAGPEKVXZDYDF-UHFFFAOYSA-N
XLogP3.32
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-N-propyl-3-(trifluoromethyl)anilino]-N-propylacetamide?
The IUPAC name of 2-[4-cyano-N-propyl-3-(trifluoromethyl)anilino]-N-propylacetamide (CID 11313417) is 2-[4-cyano-N-propyl-3-(trifluoromethyl)anilino]-N-propylacetamide.
What is the SMILES notation for 2-[4-cyano-N-propyl-3-(trifluoromethyl)anilino]-N-propylacetamide?
The canonical SMILES for 2-[4-cyano-N-propyl-3-(trifluoromethyl)anilino]-N-propylacetamide is CCCNC(=O)CN(CCC)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-cyano-N-propyl-3-(trifluoromethyl)anilino]-N-propylacetamide?
The InChIKey is LWAGPEKVXZDYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O/c1-3-7-21-15(23)11-22(8-4-2)13-6-5-12(10-20)14(9-13)16(17,18)19/h5-6,9H,3-4,7-8,11H2,1-2H3,(H,21,23).
What are the key properties of 2-[4-cyano-N-propyl-3-(trifluoromethyl)anilino]-N-propylacetamide?
2-[4-cyano-N-propyl-3-(trifluoromethyl)anilino]-N-propylacetamide has a molecular weight of 327.35 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-N-propyl-3-(trifluoromethyl)anilino]-N-propylacetamide is sourced from PubChem (CID 11313417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).