2-[4-cyano-3-(trifluoromethyl)phenyl]-2-diazo-N,N-dipropylacetamide

C16H17F3N4O — CID 154708360

IUPAC2-[4-cyano-3-(trifluoromethyl)phenyl]-2-diazo-N,N-dipropylacetamide
SMILESCCCN(CCC)C(=O)C(=[N+]=[N-])c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H17F3N4O/c1-3-7-23(8-4-2)15(24)14(22-21)11-5-6-12(10-20)13(9-11)16(17,18)19/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyYPHSTFKPPDVVMI-UHFFFAOYSA-N
MW338.33 g/mol
LogP3.24
Rot. Bonds6

About 2-[4-cyano-3-(trifluoromethyl)phenyl]-2-diazo-N,N-dipropylacetamide

2-[4-cyano-3-(trifluoromethyl)phenyl]-2-diazo-N,N-dipropylacetamide (PubChem CID 154708360) has the molecular formula C16H17F3N4O and a molecular weight of 338.33 g/mol. Its IUPAC name is 2-[4-cyano-3-(trifluoromethyl)phenyl]-2-diazo-N,N-dipropylacetamide.

Molecular Properties

Compound Name2-[4-cyano-3-(trifluoromethyl)phenyl]-2-diazo-N,N-dipropylacetamide
PubChem CID154708360
Molecular FormulaC16H17F3N4O
Molecular Weight338.33 g/mol
Exact Mass338.14
IUPAC Name2-[4-cyano-3-(trifluoromethyl)phenyl]-2-diazo-N,N-dipropylacetamide
SMILESCCCN(CCC)C(=O)C(=[N+]=[N-])c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H17F3N4O/c1-3-7-23(8-4-2)15(24)14(22-21)11-5-6-12(10-20)13(9-11)16(17,18)19/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyYPHSTFKPPDVVMI-UHFFFAOYSA-N
XLogP3.24
TPSA80.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-3-(trifluoromethyl)phenyl]-2-diazo-N,N-dipropylacetamide?
The IUPAC name of 2-[4-cyano-3-(trifluoromethyl)phenyl]-2-diazo-N,N-dipropylacetamide (CID 154708360) is 2-[4-cyano-3-(trifluoromethyl)phenyl]-2-diazo-N,N-dipropylacetamide.
What is the SMILES notation for 2-[4-cyano-3-(trifluoromethyl)phenyl]-2-diazo-N,N-dipropylacetamide?
The canonical SMILES for 2-[4-cyano-3-(trifluoromethyl)phenyl]-2-diazo-N,N-dipropylacetamide is CCCN(CCC)C(=O)C(=[N+]=[N-])c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-cyano-3-(trifluoromethyl)phenyl]-2-diazo-N,N-dipropylacetamide?
The InChIKey is YPHSTFKPPDVVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O/c1-3-7-23(8-4-2)15(24)14(22-21)11-5-6-12(10-20)13(9-11)16(17,18)19/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 2-[4-cyano-3-(trifluoromethyl)phenyl]-2-diazo-N,N-dipropylacetamide?
2-[4-cyano-3-(trifluoromethyl)phenyl]-2-diazo-N,N-dipropylacetamide has a molecular weight of 338.33 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-3-(trifluoromethyl)phenyl]-2-diazo-N,N-dipropylacetamide is sourced from PubChem (CID 154708360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).