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

C12H9BrClFN2 — CID 81262109

IUPAC3-N-(2-bromo-4-chlorophenyl)-5-fluorobenzene-1,3-diamine
SMILESNc1cc(F)cc(Nc2ccc(Cl)cc2Br)c1
InChIInChI=1S/C12H9BrClFN2/c13-11-3-7(14)1-2-12(11)17-10-5-8(15)4-9(16)6-10/h1-6,17H,16H2
InChIKeyYPKPLPCTWNBVBT-UHFFFAOYSA-N
MW315.57 g/mol
LogP4.57
Rot. Bonds2

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

3-N-(2-bromo-4-chlorophenyl)-5-fluorobenzene-1,3-diamine (PubChem CID 81262109) has the molecular formula C12H9BrClFN2 and a molecular weight of 315.57 g/mol. Its IUPAC name is 3-N-(2-bromo-4-chlorophenyl)-5-fluorobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(2-bromo-4-chlorophenyl)-5-fluorobenzene-1,3-diamine
PubChem CID81262109
Molecular FormulaC12H9BrClFN2
Molecular Weight315.57 g/mol
Exact Mass313.96
IUPAC Name3-N-(2-bromo-4-chlorophenyl)-5-fluorobenzene-1,3-diamine
SMILESNc1cc(F)cc(Nc2ccc(Cl)cc2Br)c1
InChIInChI=1S/C12H9BrClFN2/c13-11-3-7(14)1-2-12(11)17-10-5-8(15)4-9(16)6-10/h1-6,17H,16H2
InChIKeyYPKPLPCTWNBVBT-UHFFFAOYSA-N
XLogP4.57
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.57
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-(2-bromo-4-chlorophenyl)-5-fluorobenzene-1,3-diamine?
The IUPAC name of 3-N-(2-bromo-4-chlorophenyl)-5-fluorobenzene-1,3-diamine (CID 81262109) is 3-N-(2-bromo-4-chlorophenyl)-5-fluorobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(2-bromo-4-chlorophenyl)-5-fluorobenzene-1,3-diamine?
The canonical SMILES for 3-N-(2-bromo-4-chlorophenyl)-5-fluorobenzene-1,3-diamine is Nc1cc(F)cc(Nc2ccc(Cl)cc2Br)c1.
What is the InChIKey of 3-N-(2-bromo-4-chlorophenyl)-5-fluorobenzene-1,3-diamine?
The InChIKey is YPKPLPCTWNBVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClFN2/c13-11-3-7(14)1-2-12(11)17-10-5-8(15)4-9(16)6-10/h1-6,17H,16H2.
What are the key properties of 3-N-(2-bromo-4-chlorophenyl)-5-fluorobenzene-1,3-diamine?
3-N-(2-bromo-4-chlorophenyl)-5-fluorobenzene-1,3-diamine has a molecular weight of 315.57 g/mol, XLogP of 4.57, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-bromo-4-chlorophenyl)-5-fluorobenzene-1,3-diamine is sourced from PubChem (CID 81262109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).