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

C13H12BrFN2 — CID 55131320

IUPAC1-N-(4-bromo-2-fluorophenyl)-4-methylbenzene-1,3-diamine
SMILESCc1ccc(Nc2ccc(Br)cc2F)cc1N
InChIInChI=1S/C13H12BrFN2/c1-8-2-4-10(7-12(8)16)17-13-5-3-9(14)6-11(13)15/h2-7,17H,16H2,1H3
InChIKeyXYZVLBITEZTFPE-UHFFFAOYSA-N
MW295.16 g/mol
LogP4.22
Rot. Bonds2

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

1-N-(4-bromo-2-fluorophenyl)-4-methylbenzene-1,3-diamine (PubChem CID 55131320) has the molecular formula C13H12BrFN2 and a molecular weight of 295.16 g/mol. Its IUPAC name is 1-N-(4-bromo-2-fluorophenyl)-4-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-(4-bromo-2-fluorophenyl)-4-methylbenzene-1,3-diamine
PubChem CID55131320
Molecular FormulaC13H12BrFN2
Molecular Weight295.16 g/mol
Exact Mass294.02
IUPAC Name1-N-(4-bromo-2-fluorophenyl)-4-methylbenzene-1,3-diamine
SMILESCc1ccc(Nc2ccc(Br)cc2F)cc1N
InChIInChI=1S/C13H12BrFN2/c1-8-2-4-10(7-12(8)16)17-13-5-3-9(14)6-11(13)15/h2-7,17H,16H2,1H3
InChIKeyXYZVLBITEZTFPE-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-bromo-2-N-(3-fluoro-4-methylphenyl)benzene-1,2-diamine
CID 65343511
3-N-(4-bromo-2-fluorophenyl)-4-methylbenzene-1,3-diamine
CID 62590139
1-N-(5-bromo-2-methoxyphenyl)-4-methylbenzene-1,3-diamine
CID 62912318
2-N-(4-bromo-2-fluorophenyl)-3-methylbenzene-1,2-diamine
CID 115549996
2-methyl-4-N-(2,4,5-trifluorophenyl)benzene-1,4-diamine
CID 62816588
1-N-(3-bromo-5-methylphenyl)-4-methylbenzene-1,3-diamine
CID 107581891
N-(3-amino-4-methylphenyl)-5-bromo-2-fluorobenzamide
CID 24700004
4-bromo-5-fluoro-1-N-(3-fluoro-4-methylphenyl)benzene-1,2-diamine
CID 66111485
2-N-(4-bromo-2-fluorophenyl)-5-methylpyridine-2,3-diamine
CID 66278195
4-bromo-1-N-(4-fluorophenyl)benzene-1,2-diamine
CID 43148755
2-N-(5-bromo-2-methylphenyl)-4,5-difluorobenzene-1,2-diamine
CID 112751793
5-amino-N-(4-bromo-2-fluorophenyl)-2,4-dimethylbenzamide
CID 102704921

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-bromo-2-fluorophenyl)-4-methylbenzene-1,3-diamine?
The IUPAC name of 1-N-(4-bromo-2-fluorophenyl)-4-methylbenzene-1,3-diamine (CID 55131320) is 1-N-(4-bromo-2-fluorophenyl)-4-methylbenzene-1,3-diamine.
What is the SMILES notation for 1-N-(4-bromo-2-fluorophenyl)-4-methylbenzene-1,3-diamine?
The canonical SMILES for 1-N-(4-bromo-2-fluorophenyl)-4-methylbenzene-1,3-diamine is Cc1ccc(Nc2ccc(Br)cc2F)cc1N.
What is the InChIKey of 1-N-(4-bromo-2-fluorophenyl)-4-methylbenzene-1,3-diamine?
The InChIKey is XYZVLBITEZTFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2/c1-8-2-4-10(7-12(8)16)17-13-5-3-9(14)6-11(13)15/h2-7,17H,16H2,1H3.
What are the key properties of 1-N-(4-bromo-2-fluorophenyl)-4-methylbenzene-1,3-diamine?
1-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 1-N-(4-bromo-2-fluorophenyl)-4-methylbenzene-1,3-diamine is sourced from PubChem (CID 55131320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).