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

C13H11BrClFN2 — CID 66077776

IUPAC1-N-(4-bromo-2-methylphenyl)-4-chloro-5-fluorobenzene-1,2-diamine
SMILESCc1cc(Br)ccc1Nc1cc(F)c(Cl)cc1N
InChIInChI=1S/C13H11BrClFN2/c1-7-4-8(14)2-3-12(7)18-13-6-10(16)9(15)5-11(13)17/h2-6,18H,17H2,1H3
InChIKeyWCZULAGFYZBXAW-UHFFFAOYSA-N
MW329.60 g/mol
LogP4.88
Rot. Bonds2

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

1-N-(4-bromo-2-methylphenyl)-4-chloro-5-fluorobenzene-1,2-diamine (PubChem CID 66077776) has the molecular formula C13H11BrClFN2 and a molecular weight of 329.60 g/mol. Its IUPAC name is 1-N-(4-bromo-2-methylphenyl)-4-chloro-5-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(4-bromo-2-methylphenyl)-4-chloro-5-fluorobenzene-1,2-diamine
PubChem CID66077776
Molecular FormulaC13H11BrClFN2
Molecular Weight329.60 g/mol
Exact Mass327.98
IUPAC Name1-N-(4-bromo-2-methylphenyl)-4-chloro-5-fluorobenzene-1,2-diamine
SMILESCc1cc(Br)ccc1Nc1cc(F)c(Cl)cc1N
InChIInChI=1S/C13H11BrClFN2/c1-7-4-8(14)2-3-12(7)18-13-6-10(16)9(15)5-11(13)17/h2-6,18H,17H2,1H3
InChIKeyWCZULAGFYZBXAW-UHFFFAOYSA-N
XLogP4.88
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.60
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N-(4-bromo-2-methylphenyl)-4-chlorobenzene-1,2-diamine
CID 29066657
1-N-(4-bromo-2-chlorophenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103589913
2-N-(5-bromo-2-methylphenyl)-4,5-difluorobenzene-1,2-diamine
CID 112751793
4-bromo-1-N-(4-fluoro-2-methylphenyl)benzene-1,2-diamine
CID 29067383
4-bromo-1-N-(5-bromo-2-methylphenyl)-5-fluorobenzene-1,2-diamine
CID 66111692
1-N-(2-bromo-5-fluorophenyl)-4-chloro-5-fluorobenzene-1,2-diamine
CID 107634444
4-bromo-1-N-(5-bromo-2-chlorophenyl)-5-fluorobenzene-1,2-diamine
CID 66112308
1-N-(5-bromo-2,4-difluorophenyl)-4-chloro-5-fluorobenzene-1,2-diamine
CID 102852474
2-N-(4-bromo-2-methylphenyl)-3,4-difluorobenzene-1,2-diamine
CID 62533328
1-N-(4-bromo-2-methylphenyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 29066652
2-N-(4-bromo-2-methylphenyl)benzene-1,2-diamine
CID 18404976
4-bromo-1-N-(5-chloro-2-methylphenyl)benzene-1,2-diamine
CID 29067533

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-bromo-2-methylphenyl)-4-chloro-5-fluorobenzene-1,2-diamine?
The IUPAC name of 1-N-(4-bromo-2-methylphenyl)-4-chloro-5-fluorobenzene-1,2-diamine (CID 66077776) is 1-N-(4-bromo-2-methylphenyl)-4-chloro-5-fluorobenzene-1,2-diamine.
What is the SMILES notation for 1-N-(4-bromo-2-methylphenyl)-4-chloro-5-fluorobenzene-1,2-diamine?
The canonical SMILES for 1-N-(4-bromo-2-methylphenyl)-4-chloro-5-fluorobenzene-1,2-diamine is Cc1cc(Br)ccc1Nc1cc(F)c(Cl)cc1N.
What is the InChIKey of 1-N-(4-bromo-2-methylphenyl)-4-chloro-5-fluorobenzene-1,2-diamine?
The InChIKey is WCZULAGFYZBXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClFN2/c1-7-4-8(14)2-3-12(7)18-13-6-10(16)9(15)5-11(13)17/h2-6,18H,17H2,1H3.
What are the key properties of 1-N-(4-bromo-2-methylphenyl)-4-chloro-5-fluorobenzene-1,2-diamine?
1-N-(4-bromo-2-methylphenyl)-4-chloro-5-fluorobenzene-1,2-diamine has a molecular weight of 329.60 g/mol, XLogP of 4.88, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-bromo-2-methylphenyl)-4-chloro-5-fluorobenzene-1,2-diamine is sourced from PubChem (CID 66077776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).