7-chloro-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-1,3-benzodioxole-5-carboxamide

C17H13ClF3N3O5 — CID 24549850

IUPAC7-chloro-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C17H13ClF3N3O5/c18-11-5-9(6-14-15(11)29-8-28-14)16(25)23-4-3-22-12-2-1-10(17(19,20)21)7-13(12)24(26)27/h1-2,5-7,22H,3-4,8H2,(H,23,25)
InChIKeyKTJBJWLHCAICBG-UHFFFAOYSA-N
MW431.75 g/mol
LogP3.84
Rot. Bonds6

About 7-chloro-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-1,3-benzodioxole-5-carboxamide

7-chloro-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 24549850) has the molecular formula C17H13ClF3N3O5 and a molecular weight of 431.75 g/mol. Its IUPAC name is 7-chloro-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID24549850
Molecular FormulaC17H13ClF3N3O5
Molecular Weight431.75 g/mol
Exact Mass431.05
IUPAC Name7-chloro-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C17H13ClF3N3O5/c18-11-5-9(6-14-15(11)29-8-28-14)16(25)23-4-3-22-12-2-1-10(17(19,20)21)7-13(12)24(26)27/h1-2,5-7,22H,3-4,8H2,(H,23,25)
InChIKeyKTJBJWLHCAICBG-UHFFFAOYSA-N
XLogP3.84
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.75
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]-1,3-benzodioxole-5-carbohydrazide
CID 55405694
1-methyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]pyrazole-4-carboxamide
CID 9277201
4-(tert-butylsulfamoyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
CID 24549953
2-(4-fluorophenyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
CID 9276976
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2-thiophen-2-ylacetamide
CID 9276937
4-chloro-N'-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzohydrazide
CID 67757758
7-chloro-N-[2-(2-cyano-3-fluoroanilino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 47037719
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 2795746
2,4-dimethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
CID 9277009
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-4-(prop-2-enylsulfamoyl)benzamide
CID 24549955
N-[2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-4-(trifluoromethyl)benzamide
CID 24661935
2-(methylamino)-5-nitro-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
CID 24549856

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-chloro-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-1,3-benzodioxole-5-carboxamide (CID 24549850) is 7-chloro-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-chloro-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-chloro-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-1,3-benzodioxole-5-carboxamide is O=C(NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 7-chloro-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is KTJBJWLHCAICBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3O5/c18-11-5-9(6-14-15(11)29-8-28-14)16(25)23-4-3-22-12-2-1-10(17(19,20)21)7-13(12)24(26)27/h1-2,5-7,22H,3-4,8H2,(H,23,25).
What are the key properties of 7-chloro-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-1,3-benzodioxole-5-carboxamide?
7-chloro-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 431.75 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 24549850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).