benzoyl chloride;N-tert-butyl-3,5-dimethyl-4-(trifluoromethyl)benzohydrazide;dihydrochloride

C21H26Cl3F3N2O2 — CID 173295461

IUPACbenzoyl chloride;N-tert-butyl-3,5-dimethyl-4-(trifluoromethyl)benzohydrazide;dihydrochloride
SMILESCc1cc(C(=O)N(N)C(C)(C)C)cc(C)c1C(F)(F)F.Cl.Cl.O=C(Cl)c1ccccc1
InChIInChI=1S/C14H19F3N2O.C7H5ClO.2ClH/c1-8-6-10(12(20)19(18)13(3,4)5)7-9(2)11(8)14(15,16)17;8-7(9)6-4-2-1-3-5-6;;/h6-7H,18H2,1-5H3;1-5H;2*1H
InChIKeyWCNYHMRYAYCOFK-UHFFFAOYSA-N
MW501.80 g/mol
LogP6.35
Rot. Bonds2

About benzoyl chloride;N-tert-butyl-3,5-dimethyl-4-(trifluoromethyl)benzohydrazide;dihydrochloride

benzoyl chloride;N-tert-butyl-3,5-dimethyl-4-(trifluoromethyl)benzohydrazide;dihydrochloride (PubChem CID 173295461) has the molecular formula C21H26Cl3F3N2O2 and a molecular weight of 501.80 g/mol. Its IUPAC name is benzoyl chloride;N-tert-butyl-3,5-dimethyl-4-(trifluoromethyl)benzohydrazide;dihydrochloride.

Molecular Properties

Compound Namebenzoyl chloride;N-tert-butyl-3,5-dimethyl-4-(trifluoromethyl)benzohydrazide;dihydrochloride
PubChem CID173295461
Molecular FormulaC21H26Cl3F3N2O2
Molecular Weight501.80 g/mol
Exact Mass500.10
IUPAC Namebenzoyl chloride;N-tert-butyl-3,5-dimethyl-4-(trifluoromethyl)benzohydrazide;dihydrochloride
SMILESCc1cc(C(=O)N(N)C(C)(C)C)cc(C)c1C(F)(F)F.Cl.Cl.O=C(Cl)c1ccccc1
InChIInChI=1S/C14H19F3N2O.C7H5ClO.2ClH/c1-8-6-10(12(20)19(18)13(3,4)5)7-9(2)11(8)14(15,16)17;8-7(9)6-4-2-1-3-5-6;;/h6-7H,18H2,1-5H3;1-5H;2*1H
InChIKeyWCNYHMRYAYCOFK-UHFFFAOYSA-N
XLogP6.35
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.80
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzoyl chloride;N,4-ditert-butyl-3,5-dimethylbenzohydrazide;dihydrochloride
CID 173295051
benzoyl chloride;N-tert-butyl-3-fluorobenzohydrazide;dihydrochloride
CID 173293989
benzoyl chloride;N-tert-butylnaphthalene-2-carbohydrazide;dihydrochloride
CID 173294045
benzoyl chloride;N-tert-butyl-2,3-dimethylbenzohydrazide;dihydrochloride
CID 173294580
benzoyl chloride;N-tert-butyl-2,5-difluorobenzohydrazide;dihydrochloride
CID 173294787
benzoyl chloride;1-tert-butyl-2-(trifluoromethyl)hydrazine;hydrochloride
CID 173294666
benzoyl chloride;hydrazine
CID 19933227
4-[amino(tert-butyl)sulfamoyl]benzoyl chloride;benzoyl chloride;methane;hydrochloride
CID 173294656
benzoyl chloride;tert-butylhydrazine;2-methylbenzoyl chloride;hydrochloride
CID 173294629
N-tert-butyl-4-chlorobenzohydrazide
CID 15617780
benzoic acid;benzoyl chloride
CID 87427055
benzoyl chloride;selane
CID 174449470

Frequently Asked Questions

What is the IUPAC name of benzoyl chloride;N-tert-butyl-3,5-dimethyl-4-(trifluoromethyl)benzohydrazide;dihydrochloride?
The IUPAC name of benzoyl chloride;N-tert-butyl-3,5-dimethyl-4-(trifluoromethyl)benzohydrazide;dihydrochloride (CID 173295461) is benzoyl chloride;N-tert-butyl-3,5-dimethyl-4-(trifluoromethyl)benzohydrazide;dihydrochloride.
What is the SMILES notation for benzoyl chloride;N-tert-butyl-3,5-dimethyl-4-(trifluoromethyl)benzohydrazide;dihydrochloride?
The canonical SMILES for benzoyl chloride;N-tert-butyl-3,5-dimethyl-4-(trifluoromethyl)benzohydrazide;dihydrochloride is Cc1cc(C(=O)N(N)C(C)(C)C)cc(C)c1C(F)(F)F.Cl.Cl.O=C(Cl)c1ccccc1.
What is the InChIKey of benzoyl chloride;N-tert-butyl-3,5-dimethyl-4-(trifluoromethyl)benzohydrazide;dihydrochloride?
The InChIKey is WCNYHMRYAYCOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O.C7H5ClO.2ClH/c1-8-6-10(12(20)19(18)13(3,4)5)7-9(2)11(8)14(15,16)17;8-7(9)6-4-2-1-3-5-6;;/h6-7H,18H2,1-5H3;1-5H;2*1H.
What are the key properties of benzoyl chloride;N-tert-butyl-3,5-dimethyl-4-(trifluoromethyl)benzohydrazide;dihydrochloride?
benzoyl chloride;N-tert-butyl-3,5-dimethyl-4-(trifluoromethyl)benzohydrazide;dihydrochloride has a molecular weight of 501.80 g/mol, XLogP of 6.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl chloride;N-tert-butyl-3,5-dimethyl-4-(trifluoromethyl)benzohydrazide;dihydrochloride is sourced from PubChem (CID 173295461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).