benzoyl chloride;N-tert-butyl-2,5-difluorobenzohydrazide;dihydrochloride

C18H21Cl3F2N2O2 — CID 173294787

IUPACbenzoyl chloride;N-tert-butyl-2,5-difluorobenzohydrazide;dihydrochloride
SMILESCC(C)(C)N(N)C(=O)c1cc(F)ccc1F.Cl.Cl.O=C(Cl)c1ccccc1
InChIInChI=1S/C11H14F2N2O.C7H5ClO.2ClH/c1-11(2,3)15(14)10(16)8-6-7(12)4-5-9(8)13;8-7(9)6-4-2-1-3-5-6;;/h4-6H,14H2,1-3H3;1-5H;2*1H
InChIKeyRBRSWGLJYWCXHS-UHFFFAOYSA-N
MW441.73 g/mol
LogP4.99
Rot. Bonds2

About benzoyl chloride;N-tert-butyl-2,5-difluorobenzohydrazide;dihydrochloride

benzoyl chloride;N-tert-butyl-2,5-difluorobenzohydrazide;dihydrochloride (PubChem CID 173294787) has the molecular formula C18H21Cl3F2N2O2 and a molecular weight of 441.73 g/mol. Its IUPAC name is benzoyl chloride;N-tert-butyl-2,5-difluorobenzohydrazide;dihydrochloride.

Molecular Properties

Compound Namebenzoyl chloride;N-tert-butyl-2,5-difluorobenzohydrazide;dihydrochloride
PubChem CID173294787
Molecular FormulaC18H21Cl3F2N2O2
Molecular Weight441.73 g/mol
Exact Mass440.06
IUPAC Namebenzoyl chloride;N-tert-butyl-2,5-difluorobenzohydrazide;dihydrochloride
SMILESCC(C)(C)N(N)C(=O)c1cc(F)ccc1F.Cl.Cl.O=C(Cl)c1ccccc1
InChIInChI=1S/C11H14F2N2O.C7H5ClO.2ClH/c1-11(2,3)15(14)10(16)8-6-7(12)4-5-9(8)13;8-7(9)6-4-2-1-3-5-6;;/h4-6H,14H2,1-3H3;1-5H;2*1H
InChIKeyRBRSWGLJYWCXHS-UHFFFAOYSA-N
XLogP4.99
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.73
LogP ≤ 54.99
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-tert-butyl-3-fluorobenzohydrazide;dihydrochloride
CID 173293989
benzoyl chloride;N-tert-butyl-2,3-dimethylbenzohydrazide;dihydrochloride
CID 173294580
benzoyl chloride;N-tert-butylnaphthalene-2-carbohydrazide;dihydrochloride
CID 173294045
benzoyl chloride;N-tert-butyl-3,5-dimethyl-4-(trifluoromethyl)benzohydrazide;dihydrochloride
CID 173295461
benzoyl chloride;N,4-ditert-butyl-3,5-dimethylbenzohydrazide;dihydrochloride
CID 173295051
N-tert-butyl-4-chlorobenzohydrazide
CID 15617780
benzoyl chloride;hydrazine
CID 19933227
benzoyl chloride;tert-butylhydrazine;4-chloro-2-methylbenzoyl chloride;hydrochloride
CID 173294769
4-[amino(tert-butyl)sulfamoyl]benzoyl chloride;benzoyl chloride;methane;hydrochloride
CID 173294656
[4-[4-(2,5-difluorobenzoyl)piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 166198252
benzoic acid;benzoyl chloride
CID 87427055
N-tert-butyl-2-propan-2-ylbenzohydrazide
CID 173295055

Frequently Asked Questions

What is the IUPAC name of benzoyl chloride;N-tert-butyl-2,5-difluorobenzohydrazide;dihydrochloride?
The IUPAC name of benzoyl chloride;N-tert-butyl-2,5-difluorobenzohydrazide;dihydrochloride (CID 173294787) is benzoyl chloride;N-tert-butyl-2,5-difluorobenzohydrazide;dihydrochloride.
What is the SMILES notation for benzoyl chloride;N-tert-butyl-2,5-difluorobenzohydrazide;dihydrochloride?
The canonical SMILES for benzoyl chloride;N-tert-butyl-2,5-difluorobenzohydrazide;dihydrochloride is CC(C)(C)N(N)C(=O)c1cc(F)ccc1F.Cl.Cl.O=C(Cl)c1ccccc1.
What is the InChIKey of benzoyl chloride;N-tert-butyl-2,5-difluorobenzohydrazide;dihydrochloride?
The InChIKey is RBRSWGLJYWCXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O.C7H5ClO.2ClH/c1-11(2,3)15(14)10(16)8-6-7(12)4-5-9(8)13;8-7(9)6-4-2-1-3-5-6;;/h4-6H,14H2,1-3H3;1-5H;2*1H.
What are the key properties of benzoyl chloride;N-tert-butyl-2,5-difluorobenzohydrazide;dihydrochloride?
benzoyl chloride;N-tert-butyl-2,5-difluorobenzohydrazide;dihydrochloride has a molecular weight of 441.73 g/mol, XLogP of 4.99, 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-2,5-difluorobenzohydrazide;dihydrochloride is sourced from PubChem (CID 173294787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).