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

C13H12BrFN2O — CID 107596750

IUPAC2-N-(2-bromo-6-fluorophenyl)-4-methoxybenzene-1,2-diamine
SMILESCOc1ccc(N)c(Nc2c(F)cccc2Br)c1
InChIInChI=1S/C13H12BrFN2O/c1-18-8-5-6-11(16)12(7-8)17-13-9(14)3-2-4-10(13)15/h2-7,17H,16H2,1H3
InChIKeyPDPKYMDSZVBJAV-UHFFFAOYSA-N
MW311.15 g/mol
LogP3.92
Rot. Bonds3

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

2-N-(2-bromo-6-fluorophenyl)-4-methoxybenzene-1,2-diamine (PubChem CID 107596750) has the molecular formula C13H12BrFN2O and a molecular weight of 311.15 g/mol. Its IUPAC name is 2-N-(2-bromo-6-fluorophenyl)-4-methoxybenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(2-bromo-6-fluorophenyl)-4-methoxybenzene-1,2-diamine
PubChem CID107596750
Molecular FormulaC13H12BrFN2O
Molecular Weight311.15 g/mol
Exact Mass310.01
IUPAC Name2-N-(2-bromo-6-fluorophenyl)-4-methoxybenzene-1,2-diamine
SMILESCOc1ccc(N)c(Nc2c(F)cccc2Br)c1
InChIInChI=1S/C13H12BrFN2O/c1-18-8-5-6-11(16)12(7-8)17-13-9(14)3-2-4-10(13)15/h2-7,17H,16H2,1H3
InChIKeyPDPKYMDSZVBJAV-UHFFFAOYSA-N
XLogP3.92
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.15
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-N-(2-bromo-6-fluorophenyl)-4,5-dimethoxybenzene-1,2-diamine
CID 107596753
4-bromo-2-N-(2-bromo-6-fluorophenyl)benzene-1,2-diamine
CID 107596728
1-N-(2-bromo-6-fluorophenyl)-4-chloro-5-fluorobenzene-1,2-diamine
CID 107596688
1-N-(2-bromo-5-methoxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590503
4-methoxy-2-N-(4-methoxyphenyl)benzene-1,2-diamine
CID 69243063
2-N-(4-fluoro-3-methoxyphenyl)-4-methoxybenzene-1,2-diamine
CID 114837286
2-N-(4-bromo-3-iodophenyl)-4-methoxybenzene-1,2-diamine
CID 114258756
3-amino-2-(2-fluoro-5-methoxyanilino)benzoic acid
CID 115935321
[(2-bromo-6-fluorophenyl)-(2,5-dimethoxyphenyl)methyl]hydrazine
CID 105280478
2-bromo-6-fluoro-N-[1-(4-methoxyphenyl)propyl]aniline
CID 107598084
2-fluoro-4-methoxyaniline
CID 3756383
4-N-(2-bromo-6-fluorophenyl)-2-propoxybenzene-1,4-diamine
CID 107596748

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-bromo-6-fluorophenyl)-4-methoxybenzene-1,2-diamine?
The IUPAC name of 2-N-(2-bromo-6-fluorophenyl)-4-methoxybenzene-1,2-diamine (CID 107596750) is 2-N-(2-bromo-6-fluorophenyl)-4-methoxybenzene-1,2-diamine.
What is the SMILES notation for 2-N-(2-bromo-6-fluorophenyl)-4-methoxybenzene-1,2-diamine?
The canonical SMILES for 2-N-(2-bromo-6-fluorophenyl)-4-methoxybenzene-1,2-diamine is COc1ccc(N)c(Nc2c(F)cccc2Br)c1.
What is the InChIKey of 2-N-(2-bromo-6-fluorophenyl)-4-methoxybenzene-1,2-diamine?
The InChIKey is PDPKYMDSZVBJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O/c1-18-8-5-6-11(16)12(7-8)17-13-9(14)3-2-4-10(13)15/h2-7,17H,16H2,1H3.
What are the key properties of 2-N-(2-bromo-6-fluorophenyl)-4-methoxybenzene-1,2-diamine?
2-N-(2-bromo-6-fluorophenyl)-4-methoxybenzene-1,2-diamine has a molecular weight of 311.15 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-bromo-6-fluorophenyl)-4-methoxybenzene-1,2-diamine is sourced from PubChem (CID 107596750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).