4-(4-bromophenoxy)-6-chloro-5-fluorobenzene-1,3-diamine

C12H9BrClFN2O — CID 103553635

IUPAC4-(4-bromophenoxy)-6-chloro-5-fluorobenzene-1,3-diamine
SMILESNc1cc(N)c(Oc2ccc(Br)cc2)c(F)c1Cl
InChIInChI=1S/C12H9BrClFN2O/c13-6-1-3-7(4-2-6)18-12-9(17)5-8(16)10(14)11(12)15/h1-5H,16-17H2
InChIKeyJYTNMYNCJSAFIG-UHFFFAOYSA-N
MW331.57 g/mol
LogP4.20
Rot. Bonds2

About 4-(4-bromophenoxy)-6-chloro-5-fluorobenzene-1,3-diamine

4-(4-bromophenoxy)-6-chloro-5-fluorobenzene-1,3-diamine (PubChem CID 103553635) has the molecular formula C12H9BrClFN2O and a molecular weight of 331.57 g/mol. Its IUPAC name is 4-(4-bromophenoxy)-6-chloro-5-fluorobenzene-1,3-diamine.

Molecular Properties

Compound Name4-(4-bromophenoxy)-6-chloro-5-fluorobenzene-1,3-diamine
PubChem CID103553635
Molecular FormulaC12H9BrClFN2O
Molecular Weight331.57 g/mol
Exact Mass329.96
IUPAC Name4-(4-bromophenoxy)-6-chloro-5-fluorobenzene-1,3-diamine
SMILESNc1cc(N)c(Oc2ccc(Br)cc2)c(F)c1Cl
InChIInChI=1S/C12H9BrClFN2O/c13-6-1-3-7(4-2-6)18-12-9(17)5-8(16)10(14)11(12)15/h1-5H,16-17H2
InChIKeyJYTNMYNCJSAFIG-UHFFFAOYSA-N
XLogP4.20
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.57
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-fluoro-6-(4-propan-2-ylphenoxy)benzene-1,3-diamine
CID 103553624
4-(4,6-diamino-3-chloro-2-fluorophenoxy)benzonitrile
CID 103553641
2-[4-(4,6-diamino-3-chloro-2-fluorophenoxy)phenyl]ethanol
CID 107708483
4-(2-bromo-4-methylphenoxy)-6-chloro-5-fluorobenzene-1,3-diamine
CID 103553690
1-(4-bromophenoxy)-2,3,4,5,6-pentafluorobenzene
CID 29052620
2-(6-bromonaphthalen-2-yl)oxy-3,4-difluoroaniline
CID 63456775
4-chloro-5-fluoro-6-(2-propoxyethoxy)benzene-1,3-diamine
CID 103553765
1-bromo-4-(4-bromophenoxy)benzene
CID 16305
4-chloro-5-fluoro-6-(1-phenylethoxy)benzene-1,3-diamine
CID 103553678
4-chloro-5-fluoro-6-pentoxybenzene-1,3-diamine
CID 103553723
4-(4-bromophenoxy)-3,5-difluorobenzaldehyde
CID 55146396
1,3,5-tris(4-bromophenoxy)benzene
CID 102025054

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenoxy)-6-chloro-5-fluorobenzene-1,3-diamine?
The IUPAC name of 4-(4-bromophenoxy)-6-chloro-5-fluorobenzene-1,3-diamine (CID 103553635) is 4-(4-bromophenoxy)-6-chloro-5-fluorobenzene-1,3-diamine.
What is the SMILES notation for 4-(4-bromophenoxy)-6-chloro-5-fluorobenzene-1,3-diamine?
The canonical SMILES for 4-(4-bromophenoxy)-6-chloro-5-fluorobenzene-1,3-diamine is Nc1cc(N)c(Oc2ccc(Br)cc2)c(F)c1Cl.
What is the InChIKey of 4-(4-bromophenoxy)-6-chloro-5-fluorobenzene-1,3-diamine?
The InChIKey is JYTNMYNCJSAFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClFN2O/c13-6-1-3-7(4-2-6)18-12-9(17)5-8(16)10(14)11(12)15/h1-5H,16-17H2.
What are the key properties of 4-(4-bromophenoxy)-6-chloro-5-fluorobenzene-1,3-diamine?
4-(4-bromophenoxy)-6-chloro-5-fluorobenzene-1,3-diamine has a molecular weight of 331.57 g/mol, XLogP of 4.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenoxy)-6-chloro-5-fluorobenzene-1,3-diamine is sourced from PubChem (CID 103553635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).