N',4-ditert-butyl-N'-(4-fluorobenzoyl)benzohydrazide;trihydrochloride

C22H30Cl3FN2O2 — CID 70295703

IUPACN',4-ditert-butyl-N'-(4-fluorobenzoyl)benzohydrazide;trihydrochloride
SMILESCC(C)(C)c1ccc(C(=O)NN(C(=O)c2ccc(F)cc2)C(C)(C)C)cc1.Cl.Cl.Cl
InChIInChI=1S/C22H27FN2O2.3ClH/c1-21(2,3)17-11-7-15(8-12-17)19(26)24-25(22(4,5)6)20(27)16-9-13-18(23)14-10-16;;;/h7-14H,1-6H3,(H,24,26);3*1H
InChIKeyCVQLIBCLUUEQJP-UHFFFAOYSA-N
MW479.85 g/mol
LogP5.97
Rot. Bonds2

About N',4-ditert-butyl-N'-(4-fluorobenzoyl)benzohydrazide;trihydrochloride

N',4-ditert-butyl-N'-(4-fluorobenzoyl)benzohydrazide;trihydrochloride (PubChem CID 70295703) has the molecular formula C22H30Cl3FN2O2 and a molecular weight of 479.85 g/mol. Its IUPAC name is N',4-ditert-butyl-N'-(4-fluorobenzoyl)benzohydrazide;trihydrochloride.

Molecular Properties

Compound NameN',4-ditert-butyl-N'-(4-fluorobenzoyl)benzohydrazide;trihydrochloride
PubChem CID70295703
Molecular FormulaC22H30Cl3FN2O2
Molecular Weight479.85 g/mol
Exact Mass478.14
IUPAC NameN',4-ditert-butyl-N'-(4-fluorobenzoyl)benzohydrazide;trihydrochloride
SMILESCC(C)(C)c1ccc(C(=O)NN(C(=O)c2ccc(F)cc2)C(C)(C)C)cc1.Cl.Cl.Cl
InChIInChI=1S/C22H27FN2O2.3ClH/c1-21(2,3)17-11-7-15(8-12-17)19(26)24-25(22(4,5)6)20(27)16-9-13-18(23)14-10-16;;;/h7-14H,1-6H3,(H,24,26);3*1H
InChIKeyCVQLIBCLUUEQJP-UHFFFAOYSA-N
XLogP5.97
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.85
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-N'-(4-fluorobenzoyl)-4-methylbenzohydrazide
CID 23164438
N,4-ditert-butyl-N'-chlorobenzohydrazide
CID 57155431
N-tert-butyl-N'-(4-tert-butylbenzoyl)-3-methylbenzohydrazide
CID 70427413
N'-tert-butyl-N'-(4-chlorobenzoyl)-4-ethylbenzohydrazide;trihydrochloride
CID 70294476
4-tert-butyl-N-[2-[(4-fluorobenzoyl)amino]phenyl]benzamide
CID 10500600
N'-tert-butyl-3,5-dichloro-N'-(4-chlorobenzoyl)benzohydrazide
CID 23164437
N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-fluorobenzamide
CID 6183873
4-tert-butyl-N-[(1S)-1-(4-fluorophenyl)ethyl]benzamide
CID 95795806
N-[2-(N-acetyl-4-tert-butylanilino)ethyl]-4-fluorobenzamide
CID 113059098
4-tert-butyl-N-[(4-fluorophenyl)methylideneamino]benzamide
CID 679105
N-tert-butyl-N'-propanoylbenzohydrazide
CID 57065241
4-tert-butylbenzohydrazide;hydrochloride
CID 175372968

Frequently Asked Questions

What is the IUPAC name of N',4-ditert-butyl-N'-(4-fluorobenzoyl)benzohydrazide;trihydrochloride?
The IUPAC name of N',4-ditert-butyl-N'-(4-fluorobenzoyl)benzohydrazide;trihydrochloride (CID 70295703) is N',4-ditert-butyl-N'-(4-fluorobenzoyl)benzohydrazide;trihydrochloride.
What is the SMILES notation for N',4-ditert-butyl-N'-(4-fluorobenzoyl)benzohydrazide;trihydrochloride?
The canonical SMILES for N',4-ditert-butyl-N'-(4-fluorobenzoyl)benzohydrazide;trihydrochloride is CC(C)(C)c1ccc(C(=O)NN(C(=O)c2ccc(F)cc2)C(C)(C)C)cc1.Cl.Cl.Cl.
What is the InChIKey of N',4-ditert-butyl-N'-(4-fluorobenzoyl)benzohydrazide;trihydrochloride?
The InChIKey is CVQLIBCLUUEQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O2.3ClH/c1-21(2,3)17-11-7-15(8-12-17)19(26)24-25(22(4,5)6)20(27)16-9-13-18(23)14-10-16;;;/h7-14H,1-6H3,(H,24,26);3*1H.
What are the key properties of N',4-ditert-butyl-N'-(4-fluorobenzoyl)benzohydrazide;trihydrochloride?
N',4-ditert-butyl-N'-(4-fluorobenzoyl)benzohydrazide;trihydrochloride has a molecular weight of 479.85 g/mol, XLogP of 5.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N',4-ditert-butyl-N'-(4-fluorobenzoyl)benzohydrazide;trihydrochloride is sourced from PubChem (CID 70295703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).