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

C13H10Br2F2N2 — CID 116736340

IUPAC4-bromo-2-N-(4-bromo-5-fluoro-2-methylphenyl)-5-fluorobenzene-1,2-diamine
SMILESCc1cc(Br)c(F)cc1Nc1cc(Br)c(F)cc1N
InChIInChI=1S/C13H10Br2F2N2/c1-6-2-7(14)10(17)5-12(6)19-13-3-8(15)9(16)4-11(13)18/h2-5,19H,18H2,1H3
InChIKeyQABPKPJYGKDDCI-UHFFFAOYSA-N
MW392.04 g/mol
LogP5.12
Rot. Bonds2

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

4-bromo-2-N-(4-bromo-5-fluoro-2-methylphenyl)-5-fluorobenzene-1,2-diamine (PubChem CID 116736340) has the molecular formula C13H10Br2F2N2 and a molecular weight of 392.04 g/mol. Its IUPAC name is 4-bromo-2-N-(4-bromo-5-fluoro-2-methylphenyl)-5-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-(4-bromo-5-fluoro-2-methylphenyl)-5-fluorobenzene-1,2-diamine
PubChem CID116736340
Molecular FormulaC13H10Br2F2N2
Molecular Weight392.04 g/mol
Exact Mass389.92
IUPAC Name4-bromo-2-N-(4-bromo-5-fluoro-2-methylphenyl)-5-fluorobenzene-1,2-diamine
SMILESCc1cc(Br)c(F)cc1Nc1cc(Br)c(F)cc1N
InChIInChI=1S/C13H10Br2F2N2/c1-6-2-7(14)10(17)5-12(6)19-13-3-8(15)9(16)4-11(13)18/h2-5,19H,18H2,1H3
InChIKeyQABPKPJYGKDDCI-UHFFFAOYSA-N
XLogP5.12
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.04
LogP ≤ 55.12
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

1-N-(5-bromo-2,4-difluorophenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590831
4-bromo-2-N-(2-bromo-5-chloro-4-methylphenyl)-5-fluorobenzene-1,2-diamine
CID 116736258
5-amino-4-(5-bromo-4-fluoro-2-methylanilino)-2-fluorobenzoic acid
CID 107591034
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
4-amino-3-(5-bromo-4-fluoro-2-methylanilino)benzenesulfonamide
CID 107590941
4-bromo-5-fluoro-2-N-(2,4,6-trifluorophenyl)benzene-1,2-diamine
CID 116736058
4-bromo-5-fluoro-1-N-(3-fluoro-4-methylphenyl)benzene-1,2-diamine
CID 66111485
4-bromo-5-fluoro-1-N-(4-fluoro-3-methylphenyl)benzene-1,2-diamine
CID 66111335
4-bromo-2-N-(4-chloro-2-methoxy-5-methylphenyl)-5-fluorobenzene-1,2-diamine
CID 116735392
4-bromo-2-N-(4-bromo-2,6-difluorophenyl)-5-fluorobenzene-1,2-diamine
CID 116736046
1-N-(5-bromo-2,4-difluorophenyl)-4-chloro-5-fluorobenzene-1,2-diamine
CID 102852474

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-(4-bromo-5-fluoro-2-methylphenyl)-5-fluorobenzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-(4-bromo-5-fluoro-2-methylphenyl)-5-fluorobenzene-1,2-diamine (CID 116736340) is 4-bromo-2-N-(4-bromo-5-fluoro-2-methylphenyl)-5-fluorobenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-(4-bromo-5-fluoro-2-methylphenyl)-5-fluorobenzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-(4-bromo-5-fluoro-2-methylphenyl)-5-fluorobenzene-1,2-diamine is Cc1cc(Br)c(F)cc1Nc1cc(Br)c(F)cc1N.
What is the InChIKey of 4-bromo-2-N-(4-bromo-5-fluoro-2-methylphenyl)-5-fluorobenzene-1,2-diamine?
The InChIKey is QABPKPJYGKDDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2F2N2/c1-6-2-7(14)10(17)5-12(6)19-13-3-8(15)9(16)4-11(13)18/h2-5,19H,18H2,1H3.
What are the key properties of 4-bromo-2-N-(4-bromo-5-fluoro-2-methylphenyl)-5-fluorobenzene-1,2-diamine?
4-bromo-2-N-(4-bromo-5-fluoro-2-methylphenyl)-5-fluorobenzene-1,2-diamine has a molecular weight of 392.04 g/mol, XLogP of 5.12, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-(4-bromo-5-fluoro-2-methylphenyl)-5-fluorobenzene-1,2-diamine is sourced from PubChem (CID 116736340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).