1-N-(4-bromo-2-chlorophenyl)-2-fluoro-5-methoxybenzene-1,4-diamine

C13H11BrClFN2O — CID 107258759

IUPAC1-N-(4-bromo-2-chlorophenyl)-2-fluoro-5-methoxybenzene-1,4-diamine
SMILESCOc1cc(Nc2ccc(Br)cc2Cl)c(F)cc1N
InChIInChI=1S/C13H11BrClFN2O/c1-19-13-6-12(9(16)5-10(13)17)18-11-3-2-7(14)4-8(11)15/h2-6,18H,17H2,1H3
InChIKeyKFYVCRVUFBTCSS-UHFFFAOYSA-N
MW345.60 g/mol
LogP4.58
Rot. Bonds3

About 1-N-(4-bromo-2-chlorophenyl)-2-fluoro-5-methoxybenzene-1,4-diamine

1-N-(4-bromo-2-chlorophenyl)-2-fluoro-5-methoxybenzene-1,4-diamine (PubChem CID 107258759) has the molecular formula C13H11BrClFN2O and a molecular weight of 345.60 g/mol. Its IUPAC name is 1-N-(4-bromo-2-chlorophenyl)-2-fluoro-5-methoxybenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(4-bromo-2-chlorophenyl)-2-fluoro-5-methoxybenzene-1,4-diamine
PubChem CID107258759
Molecular FormulaC13H11BrClFN2O
Molecular Weight345.60 g/mol
Exact Mass343.97
IUPAC Name1-N-(4-bromo-2-chlorophenyl)-2-fluoro-5-methoxybenzene-1,4-diamine
SMILESCOc1cc(Nc2ccc(Br)cc2Cl)c(F)cc1N
InChIInChI=1S/C13H11BrClFN2O/c1-19-13-6-12(9(16)5-10(13)17)18-11-3-2-7(14)4-8(11)15/h2-6,18H,17H2,1H3
InChIKeyKFYVCRVUFBTCSS-UHFFFAOYSA-N
XLogP4.58
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.60
LogP ≤ 54.58
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-(4-amino-2-fluoro-5-methoxyanilino)-4-bromobenzonitrile
CID 107797175
1-N-(4-chloro-2-iodophenyl)-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107634307
1-N-(4-bromo-2-chlorophenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103589913
1-N-(4-bromo-2-chlorophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine
CID 63593287
1-N-(3-chloro-4-methoxyphenyl)-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258678
1-N-(5-chloro-2-methylphenyl)-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258741
1-N-(3,5-dichlorophenyl)-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258702
2-fluoro-1-N-(2-iodophenyl)-5-methoxybenzene-1,4-diamine
CID 107258709
2-N-(4-bromo-2-chlorophenyl)-6-methoxypyridine-2,3-diamine
CID 115320382
2-fluoro-5-methoxy-1-N-(2,3,5,6-tetrafluorophenyl)benzene-1,4-diamine
CID 107643379
1-N-(4-bromo-2-chlorophenyl)-4-methylbenzene-1,2-diamine
CID 43349543
1-N-(5-bromo-2,4-difluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine
CID 102852460

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-bromo-2-chlorophenyl)-2-fluoro-5-methoxybenzene-1,4-diamine?
The IUPAC name of 1-N-(4-bromo-2-chlorophenyl)-2-fluoro-5-methoxybenzene-1,4-diamine (CID 107258759) is 1-N-(4-bromo-2-chlorophenyl)-2-fluoro-5-methoxybenzene-1,4-diamine.
What is the SMILES notation for 1-N-(4-bromo-2-chlorophenyl)-2-fluoro-5-methoxybenzene-1,4-diamine?
The canonical SMILES for 1-N-(4-bromo-2-chlorophenyl)-2-fluoro-5-methoxybenzene-1,4-diamine is COc1cc(Nc2ccc(Br)cc2Cl)c(F)cc1N.
What is the InChIKey of 1-N-(4-bromo-2-chlorophenyl)-2-fluoro-5-methoxybenzene-1,4-diamine?
The InChIKey is KFYVCRVUFBTCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClFN2O/c1-19-13-6-12(9(16)5-10(13)17)18-11-3-2-7(14)4-8(11)15/h2-6,18H,17H2,1H3.
What are the key properties of 1-N-(4-bromo-2-chlorophenyl)-2-fluoro-5-methoxybenzene-1,4-diamine?
1-N-(4-bromo-2-chlorophenyl)-2-fluoro-5-methoxybenzene-1,4-diamine has a molecular weight of 345.60 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-bromo-2-chlorophenyl)-2-fluoro-5-methoxybenzene-1,4-diamine is sourced from PubChem (CID 107258759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).