2-nitro-N'-[2-nitro-4-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoroethoxy)benzohydrazide

C16H10F6N4O6 — CID 55794086

IUPAC2-nitro-N'-[2-nitro-4-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoroethoxy)benzohydrazide
SMILESO=C(NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cc(OCC(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H10F6N4O6/c17-15(18,19)7-32-9-2-4-12(25(28)29)10(6-9)14(27)24-23-11-3-1-8(16(20,21)22)5-13(11)26(30)31/h1-6,23H,7H2,(H,24,27)
InChIKeyYSHSUBRLXMFJKB-UHFFFAOYSA-N
MW468.27 g/mol
LogP4.22
Rot. Bonds7

About 2-nitro-N'-[2-nitro-4-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoroethoxy)benzohydrazide

2-nitro-N'-[2-nitro-4-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoroethoxy)benzohydrazide (PubChem CID 55794086) has the molecular formula C16H10F6N4O6 and a molecular weight of 468.27 g/mol. Its IUPAC name is 2-nitro-N'-[2-nitro-4-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoroethoxy)benzohydrazide.

Molecular Properties

Compound Name2-nitro-N'-[2-nitro-4-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoroethoxy)benzohydrazide
PubChem CID55794086
Molecular FormulaC16H10F6N4O6
Molecular Weight468.27 g/mol
Exact Mass468.05
IUPAC Name2-nitro-N'-[2-nitro-4-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoroethoxy)benzohydrazide
SMILESO=C(NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cc(OCC(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H10F6N4O6/c17-15(18,19)7-32-9-2-4-12(25(28)29)10(6-9)14(27)24-23-11-3-1-8(16(20,21)22)5-13(11)26(30)31/h1-6,23H,7H2,(H,24,27)
InChIKeyYSHSUBRLXMFJKB-UHFFFAOYSA-N
XLogP4.22
TPSA136.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.27
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-nitro-N'-[2-nitro-4-(trifluoromethyl)phenyl]benzohydrazide
CID 29409066
2,5-dimethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]furan-3-carbohydrazide
CID 29409438
N-(4-acetamidophenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55752418
5-fluoro-2-methyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]benzohydrazide
CID 29410018
3,4-dimethoxy-N'-[2-nitro-4-(trifluoromethyl)phenyl]benzohydrazide
CID 29409295
N-(2-hydroxy-5-methylphenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 60561957
N-(5-methyl-2-pyridinyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55789778
2-nitro-N-(1H-1,2,4-triazol-5-yl)-5-(2,2,2-trifluoroethoxy)benzamide
CID 60506875
N'-[2-nitro-4-(trifluoromethyl)phenyl]-4-propan-2-ylbenzohydrazide
CID 29409169
N'-[2-nitro-4-(trifluoromethyl)phenyl]furan-3-carbohydrazide
CID 29409858
N-[1-(2-methylpropanoyl)piperidin-4-yl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55740151
4-ethoxy-N-[3-methyl-1-[2-[2-nitro-4-(trifluoromethyl)phenyl]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 55349547

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N'-[2-nitro-4-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoroethoxy)benzohydrazide?
The IUPAC name of 2-nitro-N'-[2-nitro-4-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoroethoxy)benzohydrazide (CID 55794086) is 2-nitro-N'-[2-nitro-4-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoroethoxy)benzohydrazide.
What is the SMILES notation for 2-nitro-N'-[2-nitro-4-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoroethoxy)benzohydrazide?
The canonical SMILES for 2-nitro-N'-[2-nitro-4-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoroethoxy)benzohydrazide is O=C(NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cc(OCC(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N'-[2-nitro-4-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoroethoxy)benzohydrazide?
The InChIKey is YSHSUBRLXMFJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F6N4O6/c17-15(18,19)7-32-9-2-4-12(25(28)29)10(6-9)14(27)24-23-11-3-1-8(16(20,21)22)5-13(11)26(30)31/h1-6,23H,7H2,(H,24,27).
What are the key properties of 2-nitro-N'-[2-nitro-4-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoroethoxy)benzohydrazide?
2-nitro-N'-[2-nitro-4-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoroethoxy)benzohydrazide has a molecular weight of 468.27 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N'-[2-nitro-4-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoroethoxy)benzohydrazide is sourced from PubChem (CID 55794086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).