2-N-(4-bromo-2,5-difluorophenyl)-3-methylbenzene-1,2-diamine

C13H11BrF2N2 — CID 107609012

IUPAC2-N-(4-bromo-2,5-difluorophenyl)-3-methylbenzene-1,2-diamine
SMILESCc1cccc(N)c1Nc1cc(F)c(Br)cc1F
InChIInChI=1S/C13H11BrF2N2/c1-7-3-2-4-11(17)13(7)18-12-6-9(15)8(14)5-10(12)16/h2-6,18H,17H2,1H3
InChIKeyCAEVJYOTCZJOKL-UHFFFAOYSA-N
MW313.15 g/mol
LogP4.36
Rot. Bonds2

About 2-N-(4-bromo-2,5-difluorophenyl)-3-methylbenzene-1,2-diamine

2-N-(4-bromo-2,5-difluorophenyl)-3-methylbenzene-1,2-diamine (PubChem CID 107609012) has the molecular formula C13H11BrF2N2 and a molecular weight of 313.15 g/mol. Its IUPAC name is 2-N-(4-bromo-2,5-difluorophenyl)-3-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(4-bromo-2,5-difluorophenyl)-3-methylbenzene-1,2-diamine
PubChem CID107609012
Molecular FormulaC13H11BrF2N2
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name2-N-(4-bromo-2,5-difluorophenyl)-3-methylbenzene-1,2-diamine
SMILESCc1cccc(N)c1Nc1cc(F)c(Br)cc1F
InChIInChI=1S/C13H11BrF2N2/c1-7-3-2-4-11(17)13(7)18-12-6-9(15)8(14)5-10(12)16/h2-6,18H,17H2,1H3
InChIKeyCAEVJYOTCZJOKL-UHFFFAOYSA-N
XLogP4.36
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-N-(4-bromo-2-fluorophenyl)-3-methylbenzene-1,2-diamine
CID 115549996
2-N-(2,5-dibromophenyl)-3-methylbenzene-1,2-diamine
CID 115550238
2-N-(3-bromo-2-methylphenyl)-3-methylbenzene-1,2-diamine
CID 107633682
2-amino-N-(4-bromo-2,5-difluorophenyl)-6-methylbenzamide
CID 107608664
methyl 3-amino-2-(5-bromo-4-fluoro-2-methylanilino)benzoate
CID 107593607
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
2-N-(5-bromo-2-fluorophenyl)-3-fluorobenzene-1,2-diamine
CID 112740455
1-N-(5-bromo-2,4-difluorophenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590831
4-bromo-2-N-(4-bromo-5-fluoro-2-methylphenyl)-5-fluorobenzene-1,2-diamine
CID 116736340
5-fluoro-3-N-(2-fluoro-6-methylphenyl)-2-methylbenzene-1,3-diamine
CID 154647860
4-bromo-5-fluoro-1-N-(3-fluoro-4-methylphenyl)benzene-1,2-diamine
CID 66111485

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-bromo-2,5-difluorophenyl)-3-methylbenzene-1,2-diamine?
The IUPAC name of 2-N-(4-bromo-2,5-difluorophenyl)-3-methylbenzene-1,2-diamine (CID 107609012) is 2-N-(4-bromo-2,5-difluorophenyl)-3-methylbenzene-1,2-diamine.
What is the SMILES notation for 2-N-(4-bromo-2,5-difluorophenyl)-3-methylbenzene-1,2-diamine?
The canonical SMILES for 2-N-(4-bromo-2,5-difluorophenyl)-3-methylbenzene-1,2-diamine is Cc1cccc(N)c1Nc1cc(F)c(Br)cc1F.
What is the InChIKey of 2-N-(4-bromo-2,5-difluorophenyl)-3-methylbenzene-1,2-diamine?
The InChIKey is CAEVJYOTCZJOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF2N2/c1-7-3-2-4-11(17)13(7)18-12-6-9(15)8(14)5-10(12)16/h2-6,18H,17H2,1H3.
What are the key properties of 2-N-(4-bromo-2,5-difluorophenyl)-3-methylbenzene-1,2-diamine?
2-N-(4-bromo-2,5-difluorophenyl)-3-methylbenzene-1,2-diamine has a molecular weight of 313.15 g/mol, XLogP of 4.36, 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-2,5-difluorophenyl)-3-methylbenzene-1,2-diamine is sourced from PubChem (CID 107609012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).