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

C13H11BrF2N2 — CID 112751793

IUPAC2-N-(5-bromo-2-methylphenyl)-4,5-difluorobenzene-1,2-diamine
SMILESCc1ccc(Br)cc1Nc1cc(F)c(F)cc1N
InChIInChI=1S/C13H11BrF2N2/c1-7-2-3-8(14)4-12(7)18-13-6-10(16)9(15)5-11(13)17/h2-6,18H,17H2,1H3
InChIKeySZGAYGJFNSMIGW-UHFFFAOYSA-N
MW313.15 g/mol
LogP4.36
Rot. Bonds2

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

2-N-(5-bromo-2-methylphenyl)-4,5-difluorobenzene-1,2-diamine (PubChem CID 112751793) has the molecular formula C13H11BrF2N2 and a molecular weight of 313.15 g/mol. Its IUPAC name is 2-N-(5-bromo-2-methylphenyl)-4,5-difluorobenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(5-bromo-2-methylphenyl)-4,5-difluorobenzene-1,2-diamine
PubChem CID112751793
Molecular FormulaC13H11BrF2N2
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name2-N-(5-bromo-2-methylphenyl)-4,5-difluorobenzene-1,2-diamine
SMILESCc1ccc(Br)cc1Nc1cc(F)c(F)cc1N
InChIInChI=1S/C13H11BrF2N2/c1-7-2-3-8(14)4-12(7)18-13-6-10(16)9(15)5-11(13)17/h2-6,18H,17H2,1H3
InChIKeySZGAYGJFNSMIGW-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-dimethylbenzene-1,2-diamine
CID 115126652
1-N-(5-bromo-2-methylphenyl)-4-chlorobenzene-1,2-diamine
CID 43805872
1-N-(5-bromo-2-methylphenyl)-2,6-difluorobenzene-1,4-diamine
CID 54902992
4-bromo-2-N-(4-bromo-5-fluoro-2-methylphenyl)-5-fluorobenzene-1,2-diamine
CID 116736340
3-N-(4-bromo-2-fluorophenyl)-4-methylbenzene-1,3-diamine
CID 62590139
4-bromo-1-N-(5-chloro-2-methylphenyl)benzene-1,2-diamine
CID 29067533
1-N-(4-bromo-2-chlorophenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103589913
1-N-(4-bromo-2-methylphenyl)-4-chloro-5-fluorobenzene-1,2-diamine
CID 66077776
4-bromo-2-N-(3-fluoro-4-methylphenyl)benzene-1,2-diamine
CID 65343511
4-N-(5-bromo-2-methylphenyl)-2-chloro-5-methylbenzene-1,4-diamine
CID 115554624
4-bromo-2-N-(5-bromo-2-fluorophenyl)benzene-1,2-diamine
CID 65343677

Frequently Asked Questions

What is the IUPAC name of 2-N-(5-bromo-2-methylphenyl)-4,5-difluorobenzene-1,2-diamine?
The IUPAC name of 2-N-(5-bromo-2-methylphenyl)-4,5-difluorobenzene-1,2-diamine (CID 112751793) is 2-N-(5-bromo-2-methylphenyl)-4,5-difluorobenzene-1,2-diamine.
What is the SMILES notation for 2-N-(5-bromo-2-methylphenyl)-4,5-difluorobenzene-1,2-diamine?
The canonical SMILES for 2-N-(5-bromo-2-methylphenyl)-4,5-difluorobenzene-1,2-diamine is Cc1ccc(Br)cc1Nc1cc(F)c(F)cc1N.
What is the InChIKey of 2-N-(5-bromo-2-methylphenyl)-4,5-difluorobenzene-1,2-diamine?
The InChIKey is SZGAYGJFNSMIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF2N2/c1-7-2-3-8(14)4-12(7)18-13-6-10(16)9(15)5-11(13)17/h2-6,18H,17H2,1H3.
What are the key properties of 2-N-(5-bromo-2-methylphenyl)-4,5-difluorobenzene-1,2-diamine?
2-N-(5-bromo-2-methylphenyl)-4,5-difluorobenzene-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-(5-bromo-2-methylphenyl)-4,5-difluorobenzene-1,2-diamine is sourced from PubChem (CID 112751793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).