4-cyano-N'-[4-cyano-3-fluoro-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzohydrazide

C17H7F7N4O — CID 169155589

IUPAC4-cyano-N'-[4-cyano-3-fluoro-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzohydrazide
SMILESN#Cc1ccc(C(=O)NNc2ccc(C#N)c(F)c2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C17H7F7N4O/c18-14-10(7-26)3-4-12(13(14)17(22,23)24)27-28-15(29)8-1-2-9(6-25)11(5-8)16(19,20)21/h1-5,27H,(H,28,29)
InChIKeyXICANWWRSGSAIG-UHFFFAOYSA-N
MW416.26 g/mol
LogP4.36
Rot. Bonds3

About 4-cyano-N'-[4-cyano-3-fluoro-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzohydrazide

4-cyano-N'-[4-cyano-3-fluoro-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzohydrazide (PubChem CID 169155589) has the molecular formula C17H7F7N4O and a molecular weight of 416.26 g/mol. Its IUPAC name is 4-cyano-N'-[4-cyano-3-fluoro-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzohydrazide.

Molecular Properties

Compound Name4-cyano-N'-[4-cyano-3-fluoro-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzohydrazide
PubChem CID169155589
Molecular FormulaC17H7F7N4O
Molecular Weight416.26 g/mol
Exact Mass416.05
IUPAC Name4-cyano-N'-[4-cyano-3-fluoro-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzohydrazide
SMILESN#Cc1ccc(C(=O)NNc2ccc(C#N)c(F)c2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C17H7F7N4O/c18-14-10(7-26)3-4-12(13(14)17(22,23)24)27-28-15(29)8-1-2-9(6-25)11(5-8)16(19,20)21/h1-5,27H,(H,28,29)
InChIKeyXICANWWRSGSAIG-UHFFFAOYSA-N
XLogP4.36
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.26
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-cyano-N'-[4-cyano-3-fluoro-2-(trifluoromethyl)phenyl]benzohydrazide
CID 169155595
4-cyano-3-(trifluoromethyl)benzoic acid
CID 91882481
N'-[4-cyano-2-(trifluoromethyl)phenyl]-3,4,5-trifluorobenzohydrazide
CID 139012323
N'-[4-cyano-2-(trifluoromethyl)phenyl]-4-fluoro-3-methylbenzohydrazide
CID 139012294
4-cyano-3-(trifluoromethyl)benzamide
CID 22284887
N'-[4-cyano-2-(trifluoromethyl)phenyl]-2-oxo-1,3-dihydrobenzimidazole-5-carbohydrazide
CID 139012317
N'-[4-cyano-2-(trifluoromethyl)phenyl]-4-methoxybenzohydrazide
CID 139012336
4-bromo-2-fluoro-3-(trifluoromethyl)benzonitrile
CID 131354783
4-[[2,3-bis[cyano-[4-cyano-3-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-2-(trifluoromethyl)benzonitrile
CID 162523472
N-(4-cyano-1H-pyrazol-5-yl)-4-fluoro-3-(trifluoromethyl)benzamide
CID 79496969
4-(2-phenylacetyl)-2-(trifluoromethyl)benzonitrile
CID 141303846
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N'-[4-cyano-3-fluoro-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzohydrazide?
The IUPAC name of 4-cyano-N'-[4-cyano-3-fluoro-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzohydrazide (CID 169155589) is 4-cyano-N'-[4-cyano-3-fluoro-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzohydrazide.
What is the SMILES notation for 4-cyano-N'-[4-cyano-3-fluoro-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzohydrazide?
The canonical SMILES for 4-cyano-N'-[4-cyano-3-fluoro-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzohydrazide is N#Cc1ccc(C(=O)NNc2ccc(C#N)c(F)c2C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-cyano-N'-[4-cyano-3-fluoro-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzohydrazide?
The InChIKey is XICANWWRSGSAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7F7N4O/c18-14-10(7-26)3-4-12(13(14)17(22,23)24)27-28-15(29)8-1-2-9(6-25)11(5-8)16(19,20)21/h1-5,27H,(H,28,29).
What are the key properties of 4-cyano-N'-[4-cyano-3-fluoro-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzohydrazide?
4-cyano-N'-[4-cyano-3-fluoro-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzohydrazide has a molecular weight of 416.26 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N'-[4-cyano-3-fluoro-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzohydrazide is sourced from PubChem (CID 169155589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).