3-N-(4-bromo-2-fluorophenyl)-4-methylbenzene-1,3-diamine

C13H12BrFN2 — CID 62590139

IUPAC3-N-(4-bromo-2-fluorophenyl)-4-methylbenzene-1,3-diamine
SMILESCc1ccc(N)cc1Nc1ccc(Br)cc1F
InChIInChI=1S/C13H12BrFN2/c1-8-2-4-10(16)7-13(8)17-12-5-3-9(14)6-11(12)15/h2-7,17H,16H2,1H3
InChIKeyQXTCLENAXAOAIL-UHFFFAOYSA-N
MW295.16 g/mol
LogP4.22
Rot. Bonds2

About 3-N-(4-bromo-2-fluorophenyl)-4-methylbenzene-1,3-diamine

3-N-(4-bromo-2-fluorophenyl)-4-methylbenzene-1,3-diamine (PubChem CID 62590139) has the molecular formula C13H12BrFN2 and a molecular weight of 295.16 g/mol. Its IUPAC name is 3-N-(4-bromo-2-fluorophenyl)-4-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(4-bromo-2-fluorophenyl)-4-methylbenzene-1,3-diamine
PubChem CID62590139
Molecular FormulaC13H12BrFN2
Molecular Weight295.16 g/mol
Exact Mass294.02
IUPAC Name3-N-(4-bromo-2-fluorophenyl)-4-methylbenzene-1,3-diamine
SMILESCc1ccc(N)cc1Nc1ccc(Br)cc1F
InChIInChI=1S/C13H12BrFN2/c1-8-2-4-10(16)7-13(8)17-12-5-3-9(14)6-11(12)15/h2-7,17H,16H2,1H3
InChIKeyQXTCLENAXAOAIL-UHFFFAOYSA-N
XLogP4.22
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.16
LogP ≤ 54.22
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

4-methyl-3-N-(2,3,4-trifluorophenyl)benzene-1,3-diamine
CID 62590138
1-N-(4-bromo-2-fluorophenyl)-4-methylbenzene-1,3-diamine
CID 55131320
2-N-(5-bromo-2-methylphenyl)-4,5-difluorobenzene-1,2-diamine
CID 112751793
1-N-(5-bromo-2-methylphenyl)-2,6-difluorobenzene-1,4-diamine
CID 54902992
3-N-(2,5-difluorophenyl)-4-methylbenzene-1,3-diamine
CID 55091161
4-bromo-1-N-(5-bromo-2-methylphenyl)-5-fluorobenzene-1,2-diamine
CID 66111692
1-N-(4-bromo-2,6-difluorophenyl)-2-fluorobenzene-1,4-diamine
CID 65467733
2-N-(4-bromo-2-fluorophenyl)-3-methylbenzene-1,2-diamine
CID 115549996
4-bromo-1-N-(5-chloro-2-methylphenyl)benzene-1,2-diamine
CID 29067533
1-N-(5-bromo-2-methylphenyl)-4-chlorobenzene-1,2-diamine
CID 43805872
2-N-(4-bromo-2-fluorophenyl)pyridine-2,5-diamine
CID 29066900
2-N-(5-bromo-2-methylphenyl)-4,5-dimethylbenzene-1,2-diamine
CID 115126652

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-bromo-2-fluorophenyl)-4-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-(4-bromo-2-fluorophenyl)-4-methylbenzene-1,3-diamine (CID 62590139) is 3-N-(4-bromo-2-fluorophenyl)-4-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-(4-bromo-2-fluorophenyl)-4-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-(4-bromo-2-fluorophenyl)-4-methylbenzene-1,3-diamine is Cc1ccc(N)cc1Nc1ccc(Br)cc1F.
What is the InChIKey of 3-N-(4-bromo-2-fluorophenyl)-4-methylbenzene-1,3-diamine?
The InChIKey is QXTCLENAXAOAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2/c1-8-2-4-10(16)7-13(8)17-12-5-3-9(14)6-11(12)15/h2-7,17H,16H2,1H3.
What are the key properties of 3-N-(4-bromo-2-fluorophenyl)-4-methylbenzene-1,3-diamine?
3-N-(4-bromo-2-fluorophenyl)-4-methylbenzene-1,3-diamine has a molecular weight of 295.16 g/mol, XLogP of 4.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-bromo-2-fluorophenyl)-4-methylbenzene-1,3-diamine is sourced from PubChem (CID 62590139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).