4-bromo-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;hydrochloride

C10H7BrClF6N3O3 — CID 162161062

IUPAC4-bromo-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;hydrochloride
SMILESCl.NC(N)=NC(=O)c1cc(OC(F)(F)F)c(Br)cc1OC(F)(F)F
InChIInChI=1S/C10H6BrF6N3O3.ClH/c11-4-2-5(22-9(12,13)14)3(7(21)20-8(18)19)1-6(4)23-10(15,16)17;/h1-2H,(H4,18,19,20,21);1H
InChIKeyAZXIOIGEFSMQQV-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.08
Rot. Bonds3

About 4-bromo-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;hydrochloride

4-bromo-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;hydrochloride (PubChem CID 162161062) has the molecular formula C10H7BrClF6N3O3 and a molecular weight of 446.53 g/mol. Its IUPAC name is 4-bromo-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;hydrochloride.

Molecular Properties

Compound Name4-bromo-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;hydrochloride
PubChem CID162161062
Molecular FormulaC10H7BrClF6N3O3
Molecular Weight446.53 g/mol
Exact Mass444.93
IUPAC Name4-bromo-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;hydrochloride
SMILESCl.NC(N)=NC(=O)c1cc(OC(F)(F)F)c(Br)cc1OC(F)(F)F
InChIInChI=1S/C10H6BrF6N3O3.ClH/c11-4-2-5(22-9(12,13)14)3(7(21)20-8(18)19)1-6(4)23-10(15,16)17;/h1-2H,(H4,18,19,20,21);1H
InChIKeyAZXIOIGEFSMQQV-UHFFFAOYSA-N
XLogP3.08
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;hydrochloride?
The IUPAC name of 4-bromo-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;hydrochloride (CID 162161062) is 4-bromo-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;hydrochloride.
What is the SMILES notation for 4-bromo-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;hydrochloride?
The canonical SMILES for 4-bromo-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;hydrochloride is Cl.NC(N)=NC(=O)c1cc(OC(F)(F)F)c(Br)cc1OC(F)(F)F.
What is the InChIKey of 4-bromo-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;hydrochloride?
The InChIKey is AZXIOIGEFSMQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF6N3O3.ClH/c11-4-2-5(22-9(12,13)14)3(7(21)20-8(18)19)1-6(4)23-10(15,16)17;/h1-2H,(H4,18,19,20,21);1H.
What are the key properties of 4-bromo-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;hydrochloride?
4-bromo-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;hydrochloride has a molecular weight of 446.53 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;hydrochloride is sourced from PubChem (CID 162161062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).