4-bromo-1-N-(4-fluorophenyl)-5-methylbenzene-1,2-diamine

C13H12BrFN2 — CID 166916250

IUPAC4-bromo-1-N-(4-fluorophenyl)-5-methylbenzene-1,2-diamine
SMILESCc1cc(Nc2ccc(F)cc2)c(N)cc1Br
InChIInChI=1S/C13H12BrFN2/c1-8-6-13(12(16)7-11(8)14)17-10-4-2-9(15)3-5-10/h2-7,17H,16H2,1H3
InChIKeyDPCHMDPYYNQICV-UHFFFAOYSA-N
MW295.16 g/mol
LogP4.22
Rot. Bonds2

About 4-bromo-1-N-(4-fluorophenyl)-5-methylbenzene-1,2-diamine

4-bromo-1-N-(4-fluorophenyl)-5-methylbenzene-1,2-diamine (PubChem CID 166916250) has the molecular formula C13H12BrFN2 and a molecular weight of 295.16 g/mol. Its IUPAC name is 4-bromo-1-N-(4-fluorophenyl)-5-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-(4-fluorophenyl)-5-methylbenzene-1,2-diamine
PubChem CID166916250
Molecular FormulaC13H12BrFN2
Molecular Weight295.16 g/mol
Exact Mass294.02
IUPAC Name4-bromo-1-N-(4-fluorophenyl)-5-methylbenzene-1,2-diamine
SMILESCc1cc(Nc2ccc(F)cc2)c(N)cc1Br
InChIInChI=1S/C13H12BrFN2/c1-8-6-13(12(16)7-11(8)14)17-10-4-2-9(15)3-5-10/h2-7,17H,16H2,1H3
InChIKeyDPCHMDPYYNQICV-UHFFFAOYSA-N
XLogP4.22
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.16
LogP ≤ 54.22
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 4-bromo-1-N-(4-fluorophenyl)-5-methylbenzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-(4-fluorophenyl)-5-methylbenzene-1,2-diamine (CID 166916250) is 4-bromo-1-N-(4-fluorophenyl)-5-methylbenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-(4-fluorophenyl)-5-methylbenzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-(4-fluorophenyl)-5-methylbenzene-1,2-diamine is Cc1cc(Nc2ccc(F)cc2)c(N)cc1Br.
What is the InChIKey of 4-bromo-1-N-(4-fluorophenyl)-5-methylbenzene-1,2-diamine?
The InChIKey is DPCHMDPYYNQICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2/c1-8-6-13(12(16)7-11(8)14)17-10-4-2-9(15)3-5-10/h2-7,17H,16H2,1H3.
What are the key properties of 4-bromo-1-N-(4-fluorophenyl)-5-methylbenzene-1,2-diamine?
4-bromo-1-N-(4-fluorophenyl)-5-methylbenzene-1,2-diamine has a molecular weight of 295.16 g/mol, XLogP of 4.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-(4-fluorophenyl)-5-methylbenzene-1,2-diamine is sourced from PubChem (CID 166916250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).