2-N-(4-bromo-2-fluorophenyl)-3,4-difluoro-6-methoxybenzene-1,2-diamine

C13H10BrF3N2O — CID 86762192

IUPAC2-N-(4-bromo-2-fluorophenyl)-3,4-difluoro-6-methoxybenzene-1,2-diamine
SMILESCOc1cc(F)c(F)c(Nc2ccc(Br)cc2F)c1N
InChIInChI=1S/C13H10BrF3N2O/c1-20-10-5-8(16)11(17)13(12(10)18)19-9-3-2-6(14)4-7(9)15/h2-5,19H,18H2,1H3
InChIKeyICBSLZAEEZIZPS-UHFFFAOYSA-N
MW347.13 g/mol
LogP4.20
Rot. Bonds3

About 2-N-(4-bromo-2-fluorophenyl)-3,4-difluoro-6-methoxybenzene-1,2-diamine

2-N-(4-bromo-2-fluorophenyl)-3,4-difluoro-6-methoxybenzene-1,2-diamine (PubChem CID 86762192) has the molecular formula C13H10BrF3N2O and a molecular weight of 347.13 g/mol. Its IUPAC name is 2-N-(4-bromo-2-fluorophenyl)-3,4-difluoro-6-methoxybenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(4-bromo-2-fluorophenyl)-3,4-difluoro-6-methoxybenzene-1,2-diamine
PubChem CID86762192
Molecular FormulaC13H10BrF3N2O
Molecular Weight347.13 g/mol
Exact Mass345.99
IUPAC Name2-N-(4-bromo-2-fluorophenyl)-3,4-difluoro-6-methoxybenzene-1,2-diamine
SMILESCOc1cc(F)c(F)c(Nc2ccc(Br)cc2F)c1N
InChIInChI=1S/C13H10BrF3N2O/c1-20-10-5-8(16)11(17)13(12(10)18)19-9-3-2-6(14)4-7(9)15/h2-5,19H,18H2,1H3
InChIKeyICBSLZAEEZIZPS-UHFFFAOYSA-N
XLogP4.20
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.13
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-bromo-2-fluorophenyl)-3,4-difluoro-6-methoxybenzene-1,2-diamine?
The IUPAC name of 2-N-(4-bromo-2-fluorophenyl)-3,4-difluoro-6-methoxybenzene-1,2-diamine (CID 86762192) is 2-N-(4-bromo-2-fluorophenyl)-3,4-difluoro-6-methoxybenzene-1,2-diamine.
What is the SMILES notation for 2-N-(4-bromo-2-fluorophenyl)-3,4-difluoro-6-methoxybenzene-1,2-diamine?
The canonical SMILES for 2-N-(4-bromo-2-fluorophenyl)-3,4-difluoro-6-methoxybenzene-1,2-diamine is COc1cc(F)c(F)c(Nc2ccc(Br)cc2F)c1N.
What is the InChIKey of 2-N-(4-bromo-2-fluorophenyl)-3,4-difluoro-6-methoxybenzene-1,2-diamine?
The InChIKey is ICBSLZAEEZIZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3N2O/c1-20-10-5-8(16)11(17)13(12(10)18)19-9-3-2-6(14)4-7(9)15/h2-5,19H,18H2,1H3.
What are the key properties of 2-N-(4-bromo-2-fluorophenyl)-3,4-difluoro-6-methoxybenzene-1,2-diamine?
2-N-(4-bromo-2-fluorophenyl)-3,4-difluoro-6-methoxybenzene-1,2-diamine has a molecular weight of 347.13 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-bromo-2-fluorophenyl)-3,4-difluoro-6-methoxybenzene-1,2-diamine is sourced from PubChem (CID 86762192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).