6-bromo-4-N-(3-fluoro-2-methylphenyl)quinoline-3,4-diamine

C16H13BrFN3 — CID 63406162

IUPAC6-bromo-4-N-(3-fluoro-2-methylphenyl)quinoline-3,4-diamine
SMILESCc1c(F)cccc1Nc1c(N)cnc2ccc(Br)cc12
InChIInChI=1S/C16H13BrFN3/c1-9-12(18)3-2-4-14(9)21-16-11-7-10(17)5-6-15(11)20-8-13(16)19/h2-8H,19H2,1H3,(H,20,21)
InChIKeyJAPCJNDLNHVCHH-UHFFFAOYSA-N
MW346.20 g/mol
LogP4.77
Rot. Bonds2

About 6-bromo-4-N-(3-fluoro-2-methylphenyl)quinoline-3,4-diamine

6-bromo-4-N-(3-fluoro-2-methylphenyl)quinoline-3,4-diamine (PubChem CID 63406162) has the molecular formula C16H13BrFN3 and a molecular weight of 346.20 g/mol. Its IUPAC name is 6-bromo-4-N-(3-fluoro-2-methylphenyl)quinoline-3,4-diamine.

Molecular Properties

Compound Name6-bromo-4-N-(3-fluoro-2-methylphenyl)quinoline-3,4-diamine
PubChem CID63406162
Molecular FormulaC16H13BrFN3
Molecular Weight346.20 g/mol
Exact Mass345.03
IUPAC Name6-bromo-4-N-(3-fluoro-2-methylphenyl)quinoline-3,4-diamine
SMILESCc1c(F)cccc1Nc1c(N)cnc2ccc(Br)cc12
InChIInChI=1S/C16H13BrFN3/c1-9-12(18)3-2-4-14(9)21-16-11-7-10(17)5-6-15(11)20-8-13(16)19/h2-8H,19H2,1H3,(H,20,21)
InChIKeyJAPCJNDLNHVCHH-UHFFFAOYSA-N
XLogP4.77
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-N-(3-fluoro-2-methylphenyl)quinoline-3,4-diamine?
The IUPAC name of 6-bromo-4-N-(3-fluoro-2-methylphenyl)quinoline-3,4-diamine (CID 63406162) is 6-bromo-4-N-(3-fluoro-2-methylphenyl)quinoline-3,4-diamine.
What is the SMILES notation for 6-bromo-4-N-(3-fluoro-2-methylphenyl)quinoline-3,4-diamine?
The canonical SMILES for 6-bromo-4-N-(3-fluoro-2-methylphenyl)quinoline-3,4-diamine is Cc1c(F)cccc1Nc1c(N)cnc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-4-N-(3-fluoro-2-methylphenyl)quinoline-3,4-diamine?
The InChIKey is JAPCJNDLNHVCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFN3/c1-9-12(18)3-2-4-14(9)21-16-11-7-10(17)5-6-15(11)20-8-13(16)19/h2-8H,19H2,1H3,(H,20,21).
What are the key properties of 6-bromo-4-N-(3-fluoro-2-methylphenyl)quinoline-3,4-diamine?
6-bromo-4-N-(3-fluoro-2-methylphenyl)quinoline-3,4-diamine has a molecular weight of 346.20 g/mol, XLogP of 4.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-N-(3-fluoro-2-methylphenyl)quinoline-3,4-diamine is sourced from PubChem (CID 63406162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).