4-bromo-2-N-(4-chloro-2-methoxy-5-methylphenyl)-5-fluorobenzene-1,2-diamine

C14H13BrClFN2O — CID 116735392

IUPAC4-bromo-2-N-(4-chloro-2-methoxy-5-methylphenyl)-5-fluorobenzene-1,2-diamine
SMILESCOc1cc(Cl)c(C)cc1Nc1cc(Br)c(F)cc1N
InChIInChI=1S/C14H13BrClFN2O/c1-7-3-13(14(20-2)5-9(7)16)19-12-4-8(15)10(17)6-11(12)18/h3-6,19H,18H2,1-2H3
InChIKeyCIUCVTGLUIPLLZ-UHFFFAOYSA-N
MW359.63 g/mol
LogP4.88
Rot. Bonds3

About 4-bromo-2-N-(4-chloro-2-methoxy-5-methylphenyl)-5-fluorobenzene-1,2-diamine

4-bromo-2-N-(4-chloro-2-methoxy-5-methylphenyl)-5-fluorobenzene-1,2-diamine (PubChem CID 116735392) has the molecular formula C14H13BrClFN2O and a molecular weight of 359.63 g/mol. Its IUPAC name is 4-bromo-2-N-(4-chloro-2-methoxy-5-methylphenyl)-5-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-(4-chloro-2-methoxy-5-methylphenyl)-5-fluorobenzene-1,2-diamine
PubChem CID116735392
Molecular FormulaC14H13BrClFN2O
Molecular Weight359.63 g/mol
Exact Mass357.99
IUPAC Name4-bromo-2-N-(4-chloro-2-methoxy-5-methylphenyl)-5-fluorobenzene-1,2-diamine
SMILESCOc1cc(Cl)c(C)cc1Nc1cc(Br)c(F)cc1N
InChIInChI=1S/C14H13BrClFN2O/c1-7-3-13(14(20-2)5-9(7)16)19-12-4-8(15)10(17)6-11(12)18/h3-6,19H,18H2,1-2H3
InChIKeyCIUCVTGLUIPLLZ-UHFFFAOYSA-N
XLogP4.88
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.63
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-2-N-(4-chloro-2-methoxy-5-methylphenyl)-5-fluorobenzene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-N-(2-bromo-5-chloro-4-methylphenyl)-5-fluorobenzene-1,2-diamine
CID 116736258
4-chloro-2-N-(4-chloro-2-methoxy-5-methylphenyl)benzene-1,2-diamine
CID 115468524
1-N-(2,5-dichloro-4-methylphenyl)-4-fluoro-5-methoxybenzene-1,2-diamine
CID 104725821
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
4-bromo-5-fluoro-2-N-(4-methoxy-3-methylphenyl)benzene-1,2-diamine
CID 116735679
1-N-(5-bromo-2,4-difluorophenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590831
1-N-(5-chloro-2-methoxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103589872
4-bromo-2-N-(4-bromo-5-fluoro-2-methylphenyl)-5-fluorobenzene-1,2-diamine
CID 116736340
5-chloro-1-N-(4-chloro-2-methoxy-5-methylphenyl)-6-fluorobenzene-1,2,4-triamine
CID 103552563
4-bromo-5-fluoro-1-N-(4-fluoro-2-methoxyphenyl)benzene-1,2-diamine
CID 66111706
2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-methylpyridine-2,5-diamine
CID 79021315

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-(4-chloro-2-methoxy-5-methylphenyl)-5-fluorobenzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-(4-chloro-2-methoxy-5-methylphenyl)-5-fluorobenzene-1,2-diamine (CID 116735392) is 4-bromo-2-N-(4-chloro-2-methoxy-5-methylphenyl)-5-fluorobenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-(4-chloro-2-methoxy-5-methylphenyl)-5-fluorobenzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-(4-chloro-2-methoxy-5-methylphenyl)-5-fluorobenzene-1,2-diamine is COc1cc(Cl)c(C)cc1Nc1cc(Br)c(F)cc1N.
What is the InChIKey of 4-bromo-2-N-(4-chloro-2-methoxy-5-methylphenyl)-5-fluorobenzene-1,2-diamine?
The InChIKey is CIUCVTGLUIPLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClFN2O/c1-7-3-13(14(20-2)5-9(7)16)19-12-4-8(15)10(17)6-11(12)18/h3-6,19H,18H2,1-2H3.
What are the key properties of 4-bromo-2-N-(4-chloro-2-methoxy-5-methylphenyl)-5-fluorobenzene-1,2-diamine?
4-bromo-2-N-(4-chloro-2-methoxy-5-methylphenyl)-5-fluorobenzene-1,2-diamine has a molecular weight of 359.63 g/mol, XLogP of 4.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-(4-chloro-2-methoxy-5-methylphenyl)-5-fluorobenzene-1,2-diamine is sourced from PubChem (CID 116735392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).