3-N-(4-bromo-2,6-difluorophenyl)-5-fluorobenzene-1,3-diamine

C12H8BrF3N2 — CID 65469461

IUPAC3-N-(4-bromo-2,6-difluorophenyl)-5-fluorobenzene-1,3-diamine
SMILESNc1cc(F)cc(Nc2c(F)cc(Br)cc2F)c1
InChIInChI=1S/C12H8BrF3N2/c13-6-1-10(15)12(11(16)2-6)18-9-4-7(14)3-8(17)5-9/h1-5,18H,17H2
InChIKeyUKYGUGHBAZABNB-UHFFFAOYSA-N
MW317.11 g/mol
LogP4.19
Rot. Bonds2

About 3-N-(4-bromo-2,6-difluorophenyl)-5-fluorobenzene-1,3-diamine

3-N-(4-bromo-2,6-difluorophenyl)-5-fluorobenzene-1,3-diamine (PubChem CID 65469461) has the molecular formula C12H8BrF3N2 and a molecular weight of 317.11 g/mol. Its IUPAC name is 3-N-(4-bromo-2,6-difluorophenyl)-5-fluorobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(4-bromo-2,6-difluorophenyl)-5-fluorobenzene-1,3-diamine
PubChem CID65469461
Molecular FormulaC12H8BrF3N2
Molecular Weight317.11 g/mol
Exact Mass315.98
IUPAC Name3-N-(4-bromo-2,6-difluorophenyl)-5-fluorobenzene-1,3-diamine
SMILESNc1cc(F)cc(Nc2c(F)cc(Br)cc2F)c1
InChIInChI=1S/C12H8BrF3N2/c13-6-1-10(15)12(11(16)2-6)18-9-4-7(14)3-8(17)5-9/h1-5,18H,17H2
InChIKeyUKYGUGHBAZABNB-UHFFFAOYSA-N
XLogP4.19
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.11
LogP ≤ 54.19
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-(4-bromo-2,6-difluorophenyl)-5-fluorobenzene-1,3-diamine?
The IUPAC name of 3-N-(4-bromo-2,6-difluorophenyl)-5-fluorobenzene-1,3-diamine (CID 65469461) is 3-N-(4-bromo-2,6-difluorophenyl)-5-fluorobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(4-bromo-2,6-difluorophenyl)-5-fluorobenzene-1,3-diamine?
The canonical SMILES for 3-N-(4-bromo-2,6-difluorophenyl)-5-fluorobenzene-1,3-diamine is Nc1cc(F)cc(Nc2c(F)cc(Br)cc2F)c1.
What is the InChIKey of 3-N-(4-bromo-2,6-difluorophenyl)-5-fluorobenzene-1,3-diamine?
The InChIKey is UKYGUGHBAZABNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF3N2/c13-6-1-10(15)12(11(16)2-6)18-9-4-7(14)3-8(17)5-9/h1-5,18H,17H2.
What are the key properties of 3-N-(4-bromo-2,6-difluorophenyl)-5-fluorobenzene-1,3-diamine?
3-N-(4-bromo-2,6-difluorophenyl)-5-fluorobenzene-1,3-diamine has a molecular weight of 317.11 g/mol, XLogP of 4.19, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-bromo-2,6-difluorophenyl)-5-fluorobenzene-1,3-diamine is sourced from PubChem (CID 65469461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).