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

C14H14BrFN2O — CID 103590503

IUPAC1-N-(2-bromo-5-methoxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine
SMILESCOc1ccc(Br)c(Nc2cc(C)c(F)cc2N)c1
InChIInChI=1S/C14H14BrFN2O/c1-8-5-14(12(17)7-11(8)16)18-13-6-9(19-2)3-4-10(13)15/h3-7,18H,17H2,1-2H3
InChIKeyLYFUYNYZMOLNSB-UHFFFAOYSA-N
MW325.18 g/mol
LogP4.23
Rot. Bonds3

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

1-N-(2-bromo-5-methoxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine (PubChem CID 103590503) has the molecular formula C14H14BrFN2O and a molecular weight of 325.18 g/mol. Its IUPAC name is 1-N-(2-bromo-5-methoxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(2-bromo-5-methoxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine
PubChem CID103590503
Molecular FormulaC14H14BrFN2O
Molecular Weight325.18 g/mol
Exact Mass324.03
IUPAC Name1-N-(2-bromo-5-methoxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine
SMILESCOc1ccc(Br)c(Nc2cc(C)c(F)cc2N)c1
InChIInChI=1S/C14H14BrFN2O/c1-8-5-14(12(17)7-11(8)16)18-13-6-9(19-2)3-4-10(13)15/h3-7,18H,17H2,1-2H3
InChIKeyLYFUYNYZMOLNSB-UHFFFAOYSA-N
XLogP4.23
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.18
LogP ≤ 54.23
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

4-fluoro-1-N-(4-methoxy-2-methylphenyl)-5-methylbenzene-1,2-diamine
CID 103590332
1-N-(5-bromo-2,4-difluorophenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590831
4-fluoro-5-methoxy-1-N-(4-methoxy-2-methylphenyl)benzene-1,2-diamine
CID 63598024
1-N-(5-chloro-2-methoxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103589872
4-bromo-2-N-(4-chloro-2-methoxy-5-methylphenyl)-5-fluorobenzene-1,2-diamine
CID 116735392
4-bromo-2-N-(2,4-dibromo-5-methoxyphenyl)-5-fluorobenzene-1,2-diamine
CID 103410813
2-N-(2-bromo-6-fluorophenyl)-4-methoxybenzene-1,2-diamine
CID 107596750
4-N-(2-bromo-5-methoxyphenyl)pyrimidine-4,5-diamine
CID 79918834
1-N-(2-bromo-5-chloro-4-methylphenyl)-4-methoxybenzene-1,2-diamine
CID 104722286
4-bromo-2-N-(4-bromo-5-fluoro-2-methylphenyl)-5-fluorobenzene-1,2-diamine
CID 116736340
1-N-(4-bromo-2-chlorophenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103589913
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 1-N-(2-bromo-5-methoxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine?
The IUPAC name of 1-N-(2-bromo-5-methoxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine (CID 103590503) is 1-N-(2-bromo-5-methoxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-(2-bromo-5-methoxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine?
The canonical SMILES for 1-N-(2-bromo-5-methoxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine is COc1ccc(Br)c(Nc2cc(C)c(F)cc2N)c1.
What is the InChIKey of 1-N-(2-bromo-5-methoxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine?
The InChIKey is LYFUYNYZMOLNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O/c1-8-5-14(12(17)7-11(8)16)18-13-6-9(19-2)3-4-10(13)15/h3-7,18H,17H2,1-2H3.
What are the key properties of 1-N-(2-bromo-5-methoxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine?
1-N-(2-bromo-5-methoxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine has a molecular weight of 325.18 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-bromo-5-methoxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine is sourced from PubChem (CID 103590503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).