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

C20H11Br2F12N3O7 — CID 18925670

IUPAC4-bromo-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;methyl 4-bromo-2,5-bis(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cc(OC(F)(F)F)c(Br)cc1OC(F)(F)F.NC(N)=NC(=O)c1cc(OC(F)(F)F)c(Br)cc1OC(F)(F)F
InChIInChI=1S/C10H6BrF6N3O3.C10H5BrF6O4/c11-4-2-5(22-9(12,13)14)3(7(21)20-8(18)19)1-6(4)23-10(15,16)17;1-19-8(18)4-2-7(21-10(15,16)17)5(11)3-6(4)20-9(12,13)14/h1-2H,(H4,18,19,20,21);2-3H,1H3
InChIKeyOPELBQHFGQDUCI-UHFFFAOYSA-N
MW793.11 g/mol
LogP6.69
Rot. Bonds6

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

4-bromo-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;methyl 4-bromo-2,5-bis(trifluoromethoxy)benzoate (PubChem CID 18925670) has the molecular formula C20H11Br2F12N3O7 and a molecular weight of 793.11 g/mol. Its IUPAC name is 4-bromo-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;methyl 4-bromo-2,5-bis(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name4-bromo-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;methyl 4-bromo-2,5-bis(trifluoromethoxy)benzoate
PubChem CID18925670
Molecular FormulaC20H11Br2F12N3O7
Molecular Weight793.11 g/mol
Exact Mass790.88
IUPAC Name4-bromo-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;methyl 4-bromo-2,5-bis(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cc(OC(F)(F)F)c(Br)cc1OC(F)(F)F.NC(N)=NC(=O)c1cc(OC(F)(F)F)c(Br)cc1OC(F)(F)F
InChIInChI=1S/C10H6BrF6N3O3.C10H5BrF6O4/c11-4-2-5(22-9(12,13)14)3(7(21)20-8(18)19)1-6(4)23-10(15,16)17;1-19-8(18)4-2-7(21-10(15,16)17)5(11)3-6(4)20-9(12,13)14/h1-2H,(H4,18,19,20,21);2-3H,1H3
InChIKeyOPELBQHFGQDUCI-UHFFFAOYSA-N
XLogP6.69
TPSA144.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.11
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;hydrochloride
CID 162161062
4-cyano-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;methyl 4-cyano-2,5-bis(trifluoromethoxy)benzoate
CID 18925673
methyl 2,4-dibromo-5-(trifluoromethoxy)benzoate
CID 18925647
methyl 5-amino-4-fluoro-2-(trifluoromethoxy)benzoate
CID 134645588
4-chloro-N-(diaminomethylidene)-2-methyl-5-(trifluoromethoxy)benzamide
CID 18925745
N-(diaminomethylidene)-2-ethyl-5-(trifluoromethoxy)benzamide;methyl 2-ethyl-5-(trifluoromethoxy)benzoate
CID 18925655
1-[2,5-dibromo-4-(trifluoromethoxy)phenyl]ethanone
CID 171005603
methyl 2,4-dibromo-5-methoxybenzoate
CID 155293809
methyl 4-sulfanyl-2-(trifluoromethoxy)benzoate
CID 170999377
4-bromo-5-(trifluoromethoxy)benzene-1,2-diamine
CID 26985379
4-bromo-2-chloro-5-(trifluoromethoxy)benzoic acid
CID 86682805
1-[5-bromo-2-fluoro-4-(trifluoromethoxy)phenyl]ethanone
CID 131629056

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;methyl 4-bromo-2,5-bis(trifluoromethoxy)benzoate?
The IUPAC name of 4-bromo-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;methyl 4-bromo-2,5-bis(trifluoromethoxy)benzoate (CID 18925670) is 4-bromo-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;methyl 4-bromo-2,5-bis(trifluoromethoxy)benzoate.
What is the SMILES notation for 4-bromo-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;methyl 4-bromo-2,5-bis(trifluoromethoxy)benzoate?
The canonical SMILES for 4-bromo-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;methyl 4-bromo-2,5-bis(trifluoromethoxy)benzoate is COC(=O)c1cc(OC(F)(F)F)c(Br)cc1OC(F)(F)F.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;methyl 4-bromo-2,5-bis(trifluoromethoxy)benzoate?
The InChIKey is OPELBQHFGQDUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF6N3O3.C10H5BrF6O4/c11-4-2-5(22-9(12,13)14)3(7(21)20-8(18)19)1-6(4)23-10(15,16)17;1-19-8(18)4-2-7(21-10(15,16)17)5(11)3-6(4)20-9(12,13)14/h1-2H,(H4,18,19,20,21);2-3H,1H3.
What are the key properties of 4-bromo-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;methyl 4-bromo-2,5-bis(trifluoromethoxy)benzoate?
4-bromo-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;methyl 4-bromo-2,5-bis(trifluoromethoxy)benzoate has a molecular weight of 793.11 g/mol, XLogP of 6.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;methyl 4-bromo-2,5-bis(trifluoromethoxy)benzoate is sourced from PubChem (CID 18925670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).