N-[2-(4-chlorophenyl)ethyl]-2-diazo-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide

C18H15ClF3N3O — CID 154707806

IUPACN-[2-(4-chlorophenyl)ethyl]-2-diazo-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCN(CCc1ccc(Cl)cc1)C(=O)C(=[N+]=[N-])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H15ClF3N3O/c1-25(11-10-12-2-8-15(19)9-3-12)17(26)16(24-23)13-4-6-14(7-5-13)18(20,21)22/h2-9H,10-11H2,1H3
InChIKeySUFVUTXGVOAGSV-UHFFFAOYSA-N
MW381.79 g/mol
LogP4.08
Rot. Bonds5

About N-[2-(4-chlorophenyl)ethyl]-2-diazo-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide

N-[2-(4-chlorophenyl)ethyl]-2-diazo-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 154707806) has the molecular formula C18H15ClF3N3O and a molecular weight of 381.79 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-diazo-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2-diazo-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID154707806
Molecular FormulaC18H15ClF3N3O
Molecular Weight381.79 g/mol
Exact Mass381.09
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2-diazo-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCN(CCc1ccc(Cl)cc1)C(=O)C(=[N+]=[N-])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H15ClF3N3O/c1-25(11-10-12-2-8-15(19)9-3-12)17(26)16(24-23)13-4-6-14(7-5-13)18(20,21)22/h2-9H,10-11H2,1H3
InChIKeySUFVUTXGVOAGSV-UHFFFAOYSA-N
XLogP4.08
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.79
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 N-[2-(4-chlorophenyl)ethyl]-2-diazo-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-diazo-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide (CID 154707806) is N-[2-(4-chlorophenyl)ethyl]-2-diazo-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-diazo-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-diazo-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide is CN(CCc1ccc(Cl)cc1)C(=O)C(=[N+]=[N-])c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-diazo-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is SUFVUTXGVOAGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N3O/c1-25(11-10-12-2-8-15(19)9-3-12)17(26)16(24-23)13-4-6-14(7-5-13)18(20,21)22/h2-9H,10-11H2,1H3.
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-diazo-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide?
N-[2-(4-chlorophenyl)ethyl]-2-diazo-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 381.79 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-2-diazo-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 154707806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).