4-N-[(5-bromo-2-fluorophenyl)methyl]quinoline-4,8-diamine

C16H13BrFN3 — CID 83065691

IUPAC4-N-[(5-bromo-2-fluorophenyl)methyl]quinoline-4,8-diamine
SMILESNc1cccc2c(NCc3cc(Br)ccc3F)ccnc12
InChIInChI=1S/C16H13BrFN3/c17-11-4-5-13(18)10(8-11)9-21-15-6-7-20-16-12(15)2-1-3-14(16)19/h1-8H,9,19H2,(H,20,21)
InChIKeyRWMPYYPLEIRRPC-UHFFFAOYSA-N
MW346.20 g/mol
LogP4.33
Rot. Bonds3

About 4-N-[(5-bromo-2-fluorophenyl)methyl]quinoline-4,8-diamine

4-N-[(5-bromo-2-fluorophenyl)methyl]quinoline-4,8-diamine (PubChem CID 83065691) has the molecular formula C16H13BrFN3 and a molecular weight of 346.20 g/mol. Its IUPAC name is 4-N-[(5-bromo-2-fluorophenyl)methyl]quinoline-4,8-diamine.

Molecular Properties

Compound Name4-N-[(5-bromo-2-fluorophenyl)methyl]quinoline-4,8-diamine
PubChem CID83065691
Molecular FormulaC16H13BrFN3
Molecular Weight346.20 g/mol
Exact Mass345.03
IUPAC Name4-N-[(5-bromo-2-fluorophenyl)methyl]quinoline-4,8-diamine
SMILESNc1cccc2c(NCc3cc(Br)ccc3F)ccnc12
InChIInChI=1S/C16H13BrFN3/c17-11-4-5-13(18)10(8-11)9-21-15-6-7-20-16-12(15)2-1-3-14(16)19/h1-8H,9,19H2,(H,20,21)
InChIKeyRWMPYYPLEIRRPC-UHFFFAOYSA-N
XLogP4.33
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 54.33
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-N-[(5-bromo-2-fluorophenyl)methyl]quinoline-4,8-diamine?
The IUPAC name of 4-N-[(5-bromo-2-fluorophenyl)methyl]quinoline-4,8-diamine (CID 83065691) is 4-N-[(5-bromo-2-fluorophenyl)methyl]quinoline-4,8-diamine.
What is the SMILES notation for 4-N-[(5-bromo-2-fluorophenyl)methyl]quinoline-4,8-diamine?
The canonical SMILES for 4-N-[(5-bromo-2-fluorophenyl)methyl]quinoline-4,8-diamine is Nc1cccc2c(NCc3cc(Br)ccc3F)ccnc12.
What is the InChIKey of 4-N-[(5-bromo-2-fluorophenyl)methyl]quinoline-4,8-diamine?
The InChIKey is RWMPYYPLEIRRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFN3/c17-11-4-5-13(18)10(8-11)9-21-15-6-7-20-16-12(15)2-1-3-14(16)19/h1-8H,9,19H2,(H,20,21).
What are the key properties of 4-N-[(5-bromo-2-fluorophenyl)methyl]quinoline-4,8-diamine?
4-N-[(5-bromo-2-fluorophenyl)methyl]quinoline-4,8-diamine has a molecular weight of 346.20 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(5-bromo-2-fluorophenyl)methyl]quinoline-4,8-diamine is sourced from PubChem (CID 83065691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).