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

C13H12BrFN2 — CID 115549996

IUPAC2-N-(4-bromo-2-fluorophenyl)-3-methylbenzene-1,2-diamine
SMILESCc1cccc(N)c1Nc1ccc(Br)cc1F
InChIInChI=1S/C13H12BrFN2/c1-8-3-2-4-11(16)13(8)17-12-6-5-9(14)7-10(12)15/h2-7,17H,16H2,1H3
InChIKeyDYQOJYORJWHKMW-UHFFFAOYSA-N
MW295.16 g/mol
LogP4.22
Rot. Bonds2

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

2-N-(4-bromo-2-fluorophenyl)-3-methylbenzene-1,2-diamine (PubChem CID 115549996) has the molecular formula C13H12BrFN2 and a molecular weight of 295.16 g/mol. Its IUPAC name is 2-N-(4-bromo-2-fluorophenyl)-3-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(4-bromo-2-fluorophenyl)-3-methylbenzene-1,2-diamine
PubChem CID115549996
Molecular FormulaC13H12BrFN2
Molecular Weight295.16 g/mol
Exact Mass294.02
IUPAC Name2-N-(4-bromo-2-fluorophenyl)-3-methylbenzene-1,2-diamine
SMILESCc1cccc(N)c1Nc1ccc(Br)cc1F
InChIInChI=1S/C13H12BrFN2/c1-8-3-2-4-11(16)13(8)17-12-6-5-9(14)7-10(12)15/h2-7,17H,16H2,1H3
InChIKeyDYQOJYORJWHKMW-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

2-N-(4-bromo-2,5-difluorophenyl)-3-methylbenzene-1,2-diamine
CID 107609012
2-N-(2,5-dibromophenyl)-3-methylbenzene-1,2-diamine
CID 115550238
1-N-(4-bromo-2-fluorophenyl)-4-methylbenzene-1,3-diamine
CID 55131320
2-N-(5-bromo-2-fluorophenyl)-3-fluorobenzene-1,2-diamine
CID 112740455
2-N-(4-bromo-2-methylphenyl)-3,4-difluorobenzene-1,2-diamine
CID 62533328
2-N-(4-fluoro-2-iodophenyl)-3-methylbenzene-1,2-diamine
CID 115550702
2-N-(2,4-dimethylphenyl)-3-methylbenzene-1,2-diamine
CID 115550017
3-N-(4-bromo-2-fluorophenyl)-4-methylbenzene-1,3-diamine
CID 62590139
2-N-(3-bromo-2-methylphenyl)-3-methylbenzene-1,2-diamine
CID 107633682
2-N-(4-bromo-2-fluorophenyl)-1,3-benzoxazole-2,4-diamine
CID 79890393
2-N-(4-bromo-2-fluorophenyl)-5-methylpyridine-2,3-diamine
CID 66278195
4-bromo-1-N-(4-bromo-2,6-dimethylphenyl)benzene-1,2-diamine
CID 65467148

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-bromo-2-fluorophenyl)-3-methylbenzene-1,2-diamine?
The IUPAC name of 2-N-(4-bromo-2-fluorophenyl)-3-methylbenzene-1,2-diamine (CID 115549996) is 2-N-(4-bromo-2-fluorophenyl)-3-methylbenzene-1,2-diamine.
What is the SMILES notation for 2-N-(4-bromo-2-fluorophenyl)-3-methylbenzene-1,2-diamine?
The canonical SMILES for 2-N-(4-bromo-2-fluorophenyl)-3-methylbenzene-1,2-diamine is Cc1cccc(N)c1Nc1ccc(Br)cc1F.
What is the InChIKey of 2-N-(4-bromo-2-fluorophenyl)-3-methylbenzene-1,2-diamine?
The InChIKey is DYQOJYORJWHKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2/c1-8-3-2-4-11(16)13(8)17-12-6-5-9(14)7-10(12)15/h2-7,17H,16H2,1H3.
What are the key properties of 2-N-(4-bromo-2-fluorophenyl)-3-methylbenzene-1,2-diamine?
2-N-(4-bromo-2-fluorophenyl)-3-methylbenzene-1,2-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 2-N-(4-bromo-2-fluorophenyl)-3-methylbenzene-1,2-diamine is sourced from PubChem (CID 115549996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).