1-N-(4-bromo-3-fluorophenyl)-4-chloro-5-fluorobenzene-1,2-diamine

C12H8BrClF2N2 — CID 66078253

IUPAC1-N-(4-bromo-3-fluorophenyl)-4-chloro-5-fluorobenzene-1,2-diamine
SMILESNc1cc(Cl)c(F)cc1Nc1ccc(Br)c(F)c1
InChIInChI=1S/C12H8BrClF2N2/c13-7-2-1-6(3-9(7)15)18-12-5-10(16)8(14)4-11(12)17/h1-5,18H,17H2
InChIKeyOMSLTMJOPOVIEA-UHFFFAOYSA-N
MW333.56 g/mol
LogP4.71
Rot. Bonds2

About 1-N-(4-bromo-3-fluorophenyl)-4-chloro-5-fluorobenzene-1,2-diamine

1-N-(4-bromo-3-fluorophenyl)-4-chloro-5-fluorobenzene-1,2-diamine (PubChem CID 66078253) has the molecular formula C12H8BrClF2N2 and a molecular weight of 333.56 g/mol. Its IUPAC name is 1-N-(4-bromo-3-fluorophenyl)-4-chloro-5-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(4-bromo-3-fluorophenyl)-4-chloro-5-fluorobenzene-1,2-diamine
PubChem CID66078253
Molecular FormulaC12H8BrClF2N2
Molecular Weight333.56 g/mol
Exact Mass331.95
IUPAC Name1-N-(4-bromo-3-fluorophenyl)-4-chloro-5-fluorobenzene-1,2-diamine
SMILESNc1cc(Cl)c(F)cc1Nc1ccc(Br)c(F)c1
InChIInChI=1S/C12H8BrClF2N2/c13-7-2-1-6(3-9(7)15)18-12-5-10(16)8(14)4-11(12)17/h1-5,18H,17H2
InChIKeyOMSLTMJOPOVIEA-UHFFFAOYSA-N
XLogP4.71
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.56
LogP ≤ 54.71
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-chloro-1-N-(4-chloro-3-fluorophenyl)-5-fluorobenzene-1,2-diamine
CID 66077226
1-N-(2-bromo-5-fluorophenyl)-4-chloro-5-fluorobenzene-1,2-diamine
CID 107634444
1-N-(5-bromo-2,4-difluorophenyl)-4-chloro-5-fluorobenzene-1,2-diamine
CID 102852474
4-bromo-5-fluoro-1-N-(3-fluoro-4-methylphenyl)benzene-1,2-diamine
CID 66111485
4-chloro-5-fluoro-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine
CID 66078362
1-N-(4-tert-butylphenyl)-4-chloro-5-fluorobenzene-1,2-diamine
CID 66077387
4-chloro-5-fluoro-1-N-(4-fluoro-3-methoxyphenyl)benzene-1,2-diamine
CID 114837240
4-(2-amino-4-chloro-5-fluoroanilino)benzene-1,2-dicarbonitrile
CID 107787128
1-N-(2-bromo-6-fluorophenyl)-4-chloro-5-fluorobenzene-1,2-diamine
CID 107596688
5-amino-4-(4-bromo-3-chloroanilino)-2-fluorobenzoic acid
CID 107618551
6-N-(4-bromo-3-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 65437457
4-bromo-5-fluoro-1-N-(4-fluoro-3-methylphenyl)benzene-1,2-diamine
CID 66111335

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-bromo-3-fluorophenyl)-4-chloro-5-fluorobenzene-1,2-diamine?
The IUPAC name of 1-N-(4-bromo-3-fluorophenyl)-4-chloro-5-fluorobenzene-1,2-diamine (CID 66078253) is 1-N-(4-bromo-3-fluorophenyl)-4-chloro-5-fluorobenzene-1,2-diamine.
What is the SMILES notation for 1-N-(4-bromo-3-fluorophenyl)-4-chloro-5-fluorobenzene-1,2-diamine?
The canonical SMILES for 1-N-(4-bromo-3-fluorophenyl)-4-chloro-5-fluorobenzene-1,2-diamine is Nc1cc(Cl)c(F)cc1Nc1ccc(Br)c(F)c1.
What is the InChIKey of 1-N-(4-bromo-3-fluorophenyl)-4-chloro-5-fluorobenzene-1,2-diamine?
The InChIKey is OMSLTMJOPOVIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClF2N2/c13-7-2-1-6(3-9(7)15)18-12-5-10(16)8(14)4-11(12)17/h1-5,18H,17H2.
What are the key properties of 1-N-(4-bromo-3-fluorophenyl)-4-chloro-5-fluorobenzene-1,2-diamine?
1-N-(4-bromo-3-fluorophenyl)-4-chloro-5-fluorobenzene-1,2-diamine has a molecular weight of 333.56 g/mol, XLogP of 4.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-bromo-3-fluorophenyl)-4-chloro-5-fluorobenzene-1,2-diamine is sourced from PubChem (CID 66078253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).