N-tert-butyl-N'-(2-fluorobenzoyl)-2-nitrobenzohydrazide;trihydrochloride

C18H21Cl3FN3O4 — CID 70295139

IUPACN-tert-butyl-N'-(2-fluorobenzoyl)-2-nitrobenzohydrazide;trihydrochloride
SMILESCC(C)(C)N(NC(=O)c1ccccc1F)C(=O)c1ccccc1[N+](=O)[O-].Cl.Cl.Cl
InChIInChI=1S/C18H18FN3O4.3ClH/c1-18(2,3)21(20-16(23)12-8-4-6-10-14(12)19)17(24)13-9-5-7-11-15(13)22(25)26;;;/h4-11H,1-3H3,(H,20,23);3*1H
InChIKeyFEKGZECQIUVIFO-UHFFFAOYSA-N
MW468.74 g/mol
LogP4.59
Rot. Bonds3

About N-tert-butyl-N'-(2-fluorobenzoyl)-2-nitrobenzohydrazide;trihydrochloride

N-tert-butyl-N'-(2-fluorobenzoyl)-2-nitrobenzohydrazide;trihydrochloride (PubChem CID 70295139) has the molecular formula C18H21Cl3FN3O4 and a molecular weight of 468.74 g/mol. Its IUPAC name is N-tert-butyl-N'-(2-fluorobenzoyl)-2-nitrobenzohydrazide;trihydrochloride.

Molecular Properties

Compound NameN-tert-butyl-N'-(2-fluorobenzoyl)-2-nitrobenzohydrazide;trihydrochloride
PubChem CID70295139
Molecular FormulaC18H21Cl3FN3O4
Molecular Weight468.74 g/mol
Exact Mass467.06
IUPAC NameN-tert-butyl-N'-(2-fluorobenzoyl)-2-nitrobenzohydrazide;trihydrochloride
SMILESCC(C)(C)N(NC(=O)c1ccccc1F)C(=O)c1ccccc1[N+](=O)[O-].Cl.Cl.Cl
InChIInChI=1S/C18H18FN3O4.3ClH/c1-18(2,3)21(20-16(23)12-8-4-6-10-14(12)19)17(24)13-9-5-7-11-15(13)22(25)26;;;/h4-11H,1-3H3,(H,20,23);3*1H
InChIKeyFEKGZECQIUVIFO-UHFFFAOYSA-N
XLogP4.59
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.74
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N'-benzoyl-N-tert-butyl-2-nitrobenzohydrazide
CID 14626553
N'-tert-butyl-N'-(2-chlorobenzoyl)-2-nitrobenzohydrazide
CID 101234458
N'-tert-butyl-2,3-dimethyl-N'-(2-nitrobenzoyl)benzohydrazide
CID 139683569
N-tert-butyl-N'-[4-(2-methylpropyl)benzoyl]-2-nitrobenzohydrazide
CID 57243367
N-tert-butyl-N'-(5-chloro-2-nitrobenzoyl)-2-methylpyridine-3-carbohydrazide
CID 163422962
N-tert-butyl-N'-(2-fluorobenzoyl)-6-methylpyridine-3-carbohydrazide
CID 141400773
N-tert-butyl-6-chloro-N'-(2-fluorobenzoyl)pyridine-3-carbohydrazide
CID 141400759
N-[(2-fluorophenyl)methyl]-2-nitrobenzamide
CID 7924688
2-fluoro-N-[2-(3-methyl-4-nitroanilino)ethyl]benzamide
CID 133271443
N-(3,3-dimethyl-2-oxobutyl)-2-nitrobenzamide
CID 64991410
N'-tert-butyl-2-nitrobenzohydrazide
CID 15617770
N-[2-(dimethylamino)ethyl]-2-nitrobenzamide
CID 15287848

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N'-(2-fluorobenzoyl)-2-nitrobenzohydrazide;trihydrochloride?
The IUPAC name of N-tert-butyl-N'-(2-fluorobenzoyl)-2-nitrobenzohydrazide;trihydrochloride (CID 70295139) is N-tert-butyl-N'-(2-fluorobenzoyl)-2-nitrobenzohydrazide;trihydrochloride.
What is the SMILES notation for N-tert-butyl-N'-(2-fluorobenzoyl)-2-nitrobenzohydrazide;trihydrochloride?
The canonical SMILES for N-tert-butyl-N'-(2-fluorobenzoyl)-2-nitrobenzohydrazide;trihydrochloride is CC(C)(C)N(NC(=O)c1ccccc1F)C(=O)c1ccccc1[N+](=O)[O-].Cl.Cl.Cl.
What is the InChIKey of N-tert-butyl-N'-(2-fluorobenzoyl)-2-nitrobenzohydrazide;trihydrochloride?
The InChIKey is FEKGZECQIUVIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O4.3ClH/c1-18(2,3)21(20-16(23)12-8-4-6-10-14(12)19)17(24)13-9-5-7-11-15(13)22(25)26;;;/h4-11H,1-3H3,(H,20,23);3*1H.
What are the key properties of N-tert-butyl-N'-(2-fluorobenzoyl)-2-nitrobenzohydrazide;trihydrochloride?
N-tert-butyl-N'-(2-fluorobenzoyl)-2-nitrobenzohydrazide;trihydrochloride has a molecular weight of 468.74 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N'-(2-fluorobenzoyl)-2-nitrobenzohydrazide;trihydrochloride is sourced from PubChem (CID 70295139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).