4-bromo-5-fluoro-2-N-(4-methoxy-3-methylphenyl)benzene-1,2-diamine

C14H14BrFN2O — CID 116735679

IUPAC4-bromo-5-fluoro-2-N-(4-methoxy-3-methylphenyl)benzene-1,2-diamine
SMILESCOc1ccc(Nc2cc(Br)c(F)cc2N)cc1C
InChIInChI=1S/C14H14BrFN2O/c1-8-5-9(3-4-14(8)19-2)18-13-6-10(15)11(16)7-12(13)17/h3-7,18H,17H2,1-2H3
InChIKeyLDTXPPZWGDVBTM-UHFFFAOYSA-N
MW325.18 g/mol
LogP4.23
Rot. Bonds3

About 4-bromo-5-fluoro-2-N-(4-methoxy-3-methylphenyl)benzene-1,2-diamine

4-bromo-5-fluoro-2-N-(4-methoxy-3-methylphenyl)benzene-1,2-diamine (PubChem CID 116735679) has the molecular formula C14H14BrFN2O and a molecular weight of 325.18 g/mol. Its IUPAC name is 4-bromo-5-fluoro-2-N-(4-methoxy-3-methylphenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-5-fluoro-2-N-(4-methoxy-3-methylphenyl)benzene-1,2-diamine
PubChem CID116735679
Molecular FormulaC14H14BrFN2O
Molecular Weight325.18 g/mol
Exact Mass324.03
IUPAC Name4-bromo-5-fluoro-2-N-(4-methoxy-3-methylphenyl)benzene-1,2-diamine
SMILESCOc1ccc(Nc2cc(Br)c(F)cc2N)cc1C
InChIInChI=1S/C14H14BrFN2O/c1-8-5-9(3-4-14(8)19-2)18-13-6-10(15)11(16)7-12(13)17/h3-7,18H,17H2,1-2H3
InChIKeyLDTXPPZWGDVBTM-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

2-fluoro-5-methoxy-1-N-(4-methoxy-3-methylphenyl)benzene-1,4-diamine
CID 107258978
4-bromo-5-fluoro-1-N-(4-fluoro-3-methylphenyl)benzene-1,2-diamine
CID 66111335
1-N-(3-chloro-4-methoxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103589840
4-bromo-5-fluoro-1-N-(3-fluoro-4-methylphenyl)benzene-1,2-diamine
CID 66111485
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
1-N-(5-bromo-2,4-difluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine
CID 102852460
1-N-(3,4-difluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine
CID 63598167
4-fluoro-5-methoxy-1-N-(3-methylphenyl)benzene-1,2-diamine
CID 63600094
4-bromo-2-N-(4-bromo-5-fluoro-2-methylphenyl)-5-fluorobenzene-1,2-diamine
CID 116736340
1-N-[3-(dimethylamino)-4-methylphenyl]-4-fluoro-5-methoxybenzene-1,2-diamine
CID 115376304
3-N-(4-methoxy-3-methylphenyl)-4-methylbenzene-1,3-diamine
CID 55091364

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-2-N-(4-methoxy-3-methylphenyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-5-fluoro-2-N-(4-methoxy-3-methylphenyl)benzene-1,2-diamine (CID 116735679) is 4-bromo-5-fluoro-2-N-(4-methoxy-3-methylphenyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-5-fluoro-2-N-(4-methoxy-3-methylphenyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-5-fluoro-2-N-(4-methoxy-3-methylphenyl)benzene-1,2-diamine is COc1ccc(Nc2cc(Br)c(F)cc2N)cc1C.
What is the InChIKey of 4-bromo-5-fluoro-2-N-(4-methoxy-3-methylphenyl)benzene-1,2-diamine?
The InChIKey is LDTXPPZWGDVBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O/c1-8-5-9(3-4-14(8)19-2)18-13-6-10(15)11(16)7-12(13)17/h3-7,18H,17H2,1-2H3.
What are the key properties of 4-bromo-5-fluoro-2-N-(4-methoxy-3-methylphenyl)benzene-1,2-diamine?
4-bromo-5-fluoro-2-N-(4-methoxy-3-methylphenyl)benzene-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 4-bromo-5-fluoro-2-N-(4-methoxy-3-methylphenyl)benzene-1,2-diamine is sourced from PubChem (CID 116735679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).