4-bromo-1-N-(3,4-dihydro-2H-chromen-4-yl)-5-fluorobenzene-1,2-diamine

C15H14BrFN2O — CID 66112506

IUPAC4-bromo-1-N-(3,4-dihydro-2H-chromen-4-yl)-5-fluorobenzene-1,2-diamine
SMILESNc1cc(Br)c(F)cc1NC1CCOc2ccccc21
InChIInChI=1S/C15H14BrFN2O/c16-10-7-12(18)14(8-11(10)17)19-13-5-6-20-15-4-2-1-3-9(13)15/h1-4,7-8,13,19H,5-6,18H2
InChIKeyATVSKYLHCYGJFS-UHFFFAOYSA-N
MW337.19 g/mol
LogP4.11
Rot. Bonds2

About 4-bromo-1-N-(3,4-dihydro-2H-chromen-4-yl)-5-fluorobenzene-1,2-diamine

4-bromo-1-N-(3,4-dihydro-2H-chromen-4-yl)-5-fluorobenzene-1,2-diamine (PubChem CID 66112506) has the molecular formula C15H14BrFN2O and a molecular weight of 337.19 g/mol. Its IUPAC name is 4-bromo-1-N-(3,4-dihydro-2H-chromen-4-yl)-5-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-(3,4-dihydro-2H-chromen-4-yl)-5-fluorobenzene-1,2-diamine
PubChem CID66112506
Molecular FormulaC15H14BrFN2O
Molecular Weight337.19 g/mol
Exact Mass336.03
IUPAC Name4-bromo-1-N-(3,4-dihydro-2H-chromen-4-yl)-5-fluorobenzene-1,2-diamine
SMILESNc1cc(Br)c(F)cc1NC1CCOc2ccccc21
InChIInChI=1S/C15H14BrFN2O/c16-10-7-12(18)14(8-11(10)17)19-13-5-6-20-15-4-2-1-3-9(13)15/h1-4,7-8,13,19H,5-6,18H2
InChIKeyATVSKYLHCYGJFS-UHFFFAOYSA-N
XLogP4.11
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.19
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3,4-dihydro-2H-chromen-4-yl)-5-fluorobenzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-(3,4-dihydro-2H-chromen-4-yl)-5-fluorobenzene-1,2-diamine (CID 66112506) is 4-bromo-1-N-(3,4-dihydro-2H-chromen-4-yl)-5-fluorobenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-(3,4-dihydro-2H-chromen-4-yl)-5-fluorobenzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-(3,4-dihydro-2H-chromen-4-yl)-5-fluorobenzene-1,2-diamine is Nc1cc(Br)c(F)cc1NC1CCOc2ccccc21.
What is the InChIKey of 4-bromo-1-N-(3,4-dihydro-2H-chromen-4-yl)-5-fluorobenzene-1,2-diamine?
The InChIKey is ATVSKYLHCYGJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O/c16-10-7-12(18)14(8-11(10)17)19-13-5-6-20-15-4-2-1-3-9(13)15/h1-4,7-8,13,19H,5-6,18H2.
What are the key properties of 4-bromo-1-N-(3,4-dihydro-2H-chromen-4-yl)-5-fluorobenzene-1,2-diamine?
4-bromo-1-N-(3,4-dihydro-2H-chromen-4-yl)-5-fluorobenzene-1,2-diamine has a molecular weight of 337.19 g/mol, XLogP of 4.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-(3,4-dihydro-2H-chromen-4-yl)-5-fluorobenzene-1,2-diamine is sourced from PubChem (CID 66112506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).