4-chloro-N'-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzohydrazide

C16H14ClF3N4O3 — CID 67757758

IUPAC4-chloro-N'-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzohydrazide
SMILESO=C(NNCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClF3N4O3/c17-12-4-1-10(2-5-12)15(25)23-22-8-7-21-13-6-3-11(16(18,19)20)9-14(13)24(26)27/h1-6,9,21-22H,7-8H2,(H,23,25)
InChIKeyNMERDYCPCYKIIE-UHFFFAOYSA-N
MW402.76 g/mol
LogP3.61
Rot. Bonds7

About 4-chloro-N'-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzohydrazide

4-chloro-N'-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzohydrazide (PubChem CID 67757758) has the molecular formula C16H14ClF3N4O3 and a molecular weight of 402.76 g/mol. Its IUPAC name is 4-chloro-N'-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzohydrazide.

Molecular Properties

Compound Name4-chloro-N'-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzohydrazide
PubChem CID67757758
Molecular FormulaC16H14ClF3N4O3
Molecular Weight402.76 g/mol
Exact Mass402.07
IUPAC Name4-chloro-N'-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzohydrazide
SMILESO=C(NNCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClF3N4O3/c17-12-4-1-10(2-5-12)15(25)23-22-8-7-21-13-6-3-11(16(18,19)20)9-14(13)24(26)27/h1-6,9,21-22H,7-8H2,(H,23,25)
InChIKeyNMERDYCPCYKIIE-UHFFFAOYSA-N
XLogP3.61
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.76
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2,4-dimethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
CID 9277009
4-(tert-butylsulfamoyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
CID 24549953
3-(2,4-dichlorophenyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]prop-2-enamide
CID 2900278
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 2795746
2-(4-fluorophenyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
CID 9276976
1-methyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]pyrazole-4-carboxamide
CID 9277201
N'-[2-nitro-4-(trifluoromethyl)phenyl]-4-propan-2-ylbenzohydrazide
CID 29409169
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 6007515
N-tert-butyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide
CID 46539790
2-(methylamino)-5-nitro-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
CID 24549856
N'-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]-1,3-benzodioxole-5-carbohydrazide
CID 55405694
1-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone
CID 110823614

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N'-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzohydrazide?
The IUPAC name of 4-chloro-N'-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzohydrazide (CID 67757758) is 4-chloro-N'-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzohydrazide.
What is the SMILES notation for 4-chloro-N'-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzohydrazide?
The canonical SMILES for 4-chloro-N'-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzohydrazide is O=C(NNCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N'-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzohydrazide?
The InChIKey is NMERDYCPCYKIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N4O3/c17-12-4-1-10(2-5-12)15(25)23-22-8-7-21-13-6-3-11(16(18,19)20)9-14(13)24(26)27/h1-6,9,21-22H,7-8H2,(H,23,25).
What are the key properties of 4-chloro-N'-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzohydrazide?
4-chloro-N'-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzohydrazide has a molecular weight of 402.76 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzohydrazide is sourced from PubChem (CID 67757758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).