1-N-(5-bromo-2-methylphenyl)-2,6-difluorobenzene-1,4-diamine

C13H11BrF2N2 — CID 54902992

IUPAC1-N-(5-bromo-2-methylphenyl)-2,6-difluorobenzene-1,4-diamine
SMILESCc1ccc(Br)cc1Nc1c(F)cc(N)cc1F
InChIInChI=1S/C13H11BrF2N2/c1-7-2-3-8(14)4-12(7)18-13-10(15)5-9(17)6-11(13)16/h2-6,18H,17H2,1H3
InChIKeyQPGGEOPHBDILIE-UHFFFAOYSA-N
MW313.15 g/mol
LogP4.36
Rot. Bonds2

About 1-N-(5-bromo-2-methylphenyl)-2,6-difluorobenzene-1,4-diamine

1-N-(5-bromo-2-methylphenyl)-2,6-difluorobenzene-1,4-diamine (PubChem CID 54902992) has the molecular formula C13H11BrF2N2 and a molecular weight of 313.15 g/mol. Its IUPAC name is 1-N-(5-bromo-2-methylphenyl)-2,6-difluorobenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(5-bromo-2-methylphenyl)-2,6-difluorobenzene-1,4-diamine
PubChem CID54902992
Molecular FormulaC13H11BrF2N2
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name1-N-(5-bromo-2-methylphenyl)-2,6-difluorobenzene-1,4-diamine
SMILESCc1ccc(Br)cc1Nc1c(F)cc(N)cc1F
InChIInChI=1S/C13H11BrF2N2/c1-7-2-3-8(14)4-12(7)18-13-10(15)5-9(17)6-11(13)16/h2-6,18H,17H2,1H3
InChIKeyQPGGEOPHBDILIE-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'}

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Related Compounds

4-bromo-1-N-(5-bromo-2-methylphenyl)-5-fluorobenzene-1,2-diamine
CID 66111692
2-N-(5-bromo-2-methylphenyl)-4,5-difluorobenzene-1,2-diamine
CID 112751793
3-N-(4-bromo-2-fluorophenyl)-4-methylbenzene-1,3-diamine
CID 62590139
1-N-(4-bromo-2,6-difluorophenyl)-2-fluorobenzene-1,4-diamine
CID 65467733
2-N-(5-bromo-2-methylphenyl)-4,5-dimethylbenzene-1,2-diamine
CID 115126652
5-amino-2-(5-bromo-2-methylanilino)-3-chlorobenzoic acid
CID 107194297
1-N-(5-bromo-2-methylphenyl)-4-chlorobenzene-1,2-diamine
CID 43805872
methyl 5-amino-2-(5-bromo-2-methylanilino)-3-chlorobenzoate
CID 107194293
4-bromo-2-N-(3-fluoro-4-methylphenyl)benzene-1,2-diamine
CID 65343511
5-amino-N-(5-bromo-2-methylphenyl)-2-fluoro-3-methylbenzamide
CID 103295994
2-N-(4-bromo-2-fluorophenyl)-3-methylbenzene-1,2-diamine
CID 115549996
4-(4-bromo-2-methylanilino)-3,5-difluorobenzonitrile
CID 81283533

Frequently Asked Questions

What is the IUPAC name of 1-N-(5-bromo-2-methylphenyl)-2,6-difluorobenzene-1,4-diamine?
The IUPAC name of 1-N-(5-bromo-2-methylphenyl)-2,6-difluorobenzene-1,4-diamine (CID 54902992) is 1-N-(5-bromo-2-methylphenyl)-2,6-difluorobenzene-1,4-diamine.
What is the SMILES notation for 1-N-(5-bromo-2-methylphenyl)-2,6-difluorobenzene-1,4-diamine?
The canonical SMILES for 1-N-(5-bromo-2-methylphenyl)-2,6-difluorobenzene-1,4-diamine is Cc1ccc(Br)cc1Nc1c(F)cc(N)cc1F.
What is the InChIKey of 1-N-(5-bromo-2-methylphenyl)-2,6-difluorobenzene-1,4-diamine?
The InChIKey is QPGGEOPHBDILIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF2N2/c1-7-2-3-8(14)4-12(7)18-13-10(15)5-9(17)6-11(13)16/h2-6,18H,17H2,1H3.
What are the key properties of 1-N-(5-bromo-2-methylphenyl)-2,6-difluorobenzene-1,4-diamine?
1-N-(5-bromo-2-methylphenyl)-2,6-difluorobenzene-1,4-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 1-N-(5-bromo-2-methylphenyl)-2,6-difluorobenzene-1,4-diamine is sourced from PubChem (CID 54902992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).