4-bromo-5-fluoro-1-N-(4-fluoro-2-methoxyphenyl)benzene-1,2-diamine

C13H11BrF2N2O — CID 66111706

IUPAC4-bromo-5-fluoro-1-N-(4-fluoro-2-methoxyphenyl)benzene-1,2-diamine
SMILESCOc1cc(F)ccc1Nc1cc(F)c(Br)cc1N
InChIInChI=1S/C13H11BrF2N2O/c1-19-13-4-7(15)2-3-11(13)18-12-6-9(16)8(14)5-10(12)17/h2-6,18H,17H2,1H3
InChIKeyGZEVYCHUNXUXQQ-UHFFFAOYSA-N
MW329.14 g/mol
LogP4.06
Rot. Bonds3

About 4-bromo-5-fluoro-1-N-(4-fluoro-2-methoxyphenyl)benzene-1,2-diamine

4-bromo-5-fluoro-1-N-(4-fluoro-2-methoxyphenyl)benzene-1,2-diamine (PubChem CID 66111706) has the molecular formula C13H11BrF2N2O and a molecular weight of 329.14 g/mol. Its IUPAC name is 4-bromo-5-fluoro-1-N-(4-fluoro-2-methoxyphenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-5-fluoro-1-N-(4-fluoro-2-methoxyphenyl)benzene-1,2-diamine
PubChem CID66111706
Molecular FormulaC13H11BrF2N2O
Molecular Weight329.14 g/mol
Exact Mass328.00
IUPAC Name4-bromo-5-fluoro-1-N-(4-fluoro-2-methoxyphenyl)benzene-1,2-diamine
SMILESCOc1cc(F)ccc1Nc1cc(F)c(Br)cc1N
InChIInChI=1S/C13H11BrF2N2O/c1-19-13-4-7(15)2-3-11(13)18-12-6-9(16)8(14)5-10(12)17/h2-6,18H,17H2,1H3
InChIKeyGZEVYCHUNXUXQQ-UHFFFAOYSA-N
XLogP4.06
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.14
LogP ≤ 54.06
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

1-N-(2-bromo-4-fluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine
CID 63597815
1-N-(5-bromo-2,4-difluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine
CID 102852460
4-bromo-2-N-(2,4-dibromo-5-methoxyphenyl)-5-fluorobenzene-1,2-diamine
CID 103410813
4-fluoro-1-N-(4-fluoro-2-methylphenyl)-5-methoxybenzene-1,2-diamine
CID 63599579
4-N-(4-fluoro-2-methoxyphenyl)-2-methoxybenzene-1,4-diamine
CID 55234359
4-bromo-2-N-(4-chloro-2-methoxy-5-methylphenyl)-5-fluorobenzene-1,2-diamine
CID 116735392
2-N-(4-fluoro-2-iodophenyl)-4,5-dimethoxybenzene-1,2-diamine
CID 83008637
3-bromo-4-(4-fluoro-2-methoxyanilino)benzonitrile
CID 82798283
2,4-difluoro-N-(2-methoxyphenyl)aniline
CID 82537085
2-N-(2,4-difluorophenyl)-4,5-dimethylbenzene-1,2-diamine
CID 115126629
2-N-(5-bromo-2-methoxyphenyl)-4-fluorobenzene-1,2-diamine
CID 55068109
4-bromo-5-fluoro-2-N-(4-methoxy-3-methylphenyl)benzene-1,2-diamine
CID 116735679

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-1-N-(4-fluoro-2-methoxyphenyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-5-fluoro-1-N-(4-fluoro-2-methoxyphenyl)benzene-1,2-diamine (CID 66111706) is 4-bromo-5-fluoro-1-N-(4-fluoro-2-methoxyphenyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-5-fluoro-1-N-(4-fluoro-2-methoxyphenyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-5-fluoro-1-N-(4-fluoro-2-methoxyphenyl)benzene-1,2-diamine is COc1cc(F)ccc1Nc1cc(F)c(Br)cc1N.
What is the InChIKey of 4-bromo-5-fluoro-1-N-(4-fluoro-2-methoxyphenyl)benzene-1,2-diamine?
The InChIKey is GZEVYCHUNXUXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF2N2O/c1-19-13-4-7(15)2-3-11(13)18-12-6-9(16)8(14)5-10(12)17/h2-6,18H,17H2,1H3.
What are the key properties of 4-bromo-5-fluoro-1-N-(4-fluoro-2-methoxyphenyl)benzene-1,2-diamine?
4-bromo-5-fluoro-1-N-(4-fluoro-2-methoxyphenyl)benzene-1,2-diamine has a molecular weight of 329.14 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-1-N-(4-fluoro-2-methoxyphenyl)benzene-1,2-diamine is sourced from PubChem (CID 66111706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).