1-N-(2-bromo-6-fluorophenyl)-3-propoxybenzene-1,2-diamine

C15H16BrFN2O — CID 107596697

IUPAC1-N-(2-bromo-6-fluorophenyl)-3-propoxybenzene-1,2-diamine
SMILESCCCOc1cccc(Nc2c(F)cccc2Br)c1N
InChIInChI=1S/C15H16BrFN2O/c1-2-9-20-13-8-4-7-12(14(13)18)19-15-10(16)5-3-6-11(15)17/h3-8,19H,2,9,18H2,1H3
InChIKeyXTIYVAOHASEDMZ-UHFFFAOYSA-N
MW339.21 g/mol
LogP4.70
Rot. Bonds5

About 1-N-(2-bromo-6-fluorophenyl)-3-propoxybenzene-1,2-diamine

1-N-(2-bromo-6-fluorophenyl)-3-propoxybenzene-1,2-diamine (PubChem CID 107596697) has the molecular formula C15H16BrFN2O and a molecular weight of 339.21 g/mol. Its IUPAC name is 1-N-(2-bromo-6-fluorophenyl)-3-propoxybenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(2-bromo-6-fluorophenyl)-3-propoxybenzene-1,2-diamine
PubChem CID107596697
Molecular FormulaC15H16BrFN2O
Molecular Weight339.21 g/mol
Exact Mass338.04
IUPAC Name1-N-(2-bromo-6-fluorophenyl)-3-propoxybenzene-1,2-diamine
SMILESCCCOc1cccc(Nc2c(F)cccc2Br)c1N
InChIInChI=1S/C15H16BrFN2O/c1-2-9-20-13-8-4-7-12(14(13)18)19-15-10(16)5-3-6-11(15)17/h3-8,19H,2,9,18H2,1H3
InChIKeyXTIYVAOHASEDMZ-UHFFFAOYSA-N
XLogP4.70
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 54.70
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

1-N-(2-bromo-5-fluorophenyl)-3-propoxybenzene-1,2-diamine
CID 107634459
4-N-(2-bromo-6-fluorophenyl)-2-propoxybenzene-1,4-diamine
CID 107596748
3-N-(2-bromo-6-fluorophenyl)-5-propoxybenzene-1,3-diamine
CID 107596767
1-N-(3-bromo-2-methylphenyl)-4-fluoro-5-propoxybenzene-1,2-diamine
CID 107633706
2-amino-3-(2-bromo-6-fluoroanilino)benzonitrile
CID 107596630
2-(2-amino-3-propoxyanilino)-2-(hydroxymethyl)propane-1,3-diol
CID 107845644
2-butoxy-6-fluoroaniline
CID 60790205
2-N-(2-bromo-6-fluorophenyl)-4,5-dimethoxybenzene-1,2-diamine
CID 107596753
2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-6-fluoroaniline
CID 107597890
1-N-(4-chloro-3-methoxyphenyl)-3-propoxybenzene-1,2-diamine
CID 107620838
6-N-(2-bromo-6-fluorophenyl)quinoline-5,6-diamine
CID 107596683
1-N-(oxan-4-yl)-3-propoxybenzene-1,2-diamine
CID 113393325

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-bromo-6-fluorophenyl)-3-propoxybenzene-1,2-diamine?
The IUPAC name of 1-N-(2-bromo-6-fluorophenyl)-3-propoxybenzene-1,2-diamine (CID 107596697) is 1-N-(2-bromo-6-fluorophenyl)-3-propoxybenzene-1,2-diamine.
What is the SMILES notation for 1-N-(2-bromo-6-fluorophenyl)-3-propoxybenzene-1,2-diamine?
The canonical SMILES for 1-N-(2-bromo-6-fluorophenyl)-3-propoxybenzene-1,2-diamine is CCCOc1cccc(Nc2c(F)cccc2Br)c1N.
What is the InChIKey of 1-N-(2-bromo-6-fluorophenyl)-3-propoxybenzene-1,2-diamine?
The InChIKey is XTIYVAOHASEDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2O/c1-2-9-20-13-8-4-7-12(14(13)18)19-15-10(16)5-3-6-11(15)17/h3-8,19H,2,9,18H2,1H3.
What are the key properties of 1-N-(2-bromo-6-fluorophenyl)-3-propoxybenzene-1,2-diamine?
1-N-(2-bromo-6-fluorophenyl)-3-propoxybenzene-1,2-diamine has a molecular weight of 339.21 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-bromo-6-fluorophenyl)-3-propoxybenzene-1,2-diamine is sourced from PubChem (CID 107596697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).