5-bromo-2-(difluoromethyl)-6,8-difluoro-N-propylquinolin-4-amine

C13H11BrF4N2 — CID 102854988

IUPAC5-bromo-2-(difluoromethyl)-6,8-difluoro-N-propylquinolin-4-amine
SMILESCCCNc1cc(C(F)F)nc2c(F)cc(F)c(Br)c12
InChIInChI=1S/C13H11BrF4N2/c1-2-3-19-8-5-9(13(17)18)20-12-7(16)4-6(15)11(14)10(8)12/h4-5,13H,2-3H2,1H3,(H,19,20)
InChIKeyNTSLDACDJBDHHF-UHFFFAOYSA-N
MW351.14 g/mol
LogP5.03
Rot. Bonds4

About 5-bromo-2-(difluoromethyl)-6,8-difluoro-N-propylquinolin-4-amine

5-bromo-2-(difluoromethyl)-6,8-difluoro-N-propylquinolin-4-amine (PubChem CID 102854988) has the molecular formula C13H11BrF4N2 and a molecular weight of 351.14 g/mol. Its IUPAC name is 5-bromo-2-(difluoromethyl)-6,8-difluoro-N-propylquinolin-4-amine.

Molecular Properties

Compound Name5-bromo-2-(difluoromethyl)-6,8-difluoro-N-propylquinolin-4-amine
PubChem CID102854988
Molecular FormulaC13H11BrF4N2
Molecular Weight351.14 g/mol
Exact Mass350.00
IUPAC Name5-bromo-2-(difluoromethyl)-6,8-difluoro-N-propylquinolin-4-amine
SMILESCCCNc1cc(C(F)F)nc2c(F)cc(F)c(Br)c12
InChIInChI=1S/C13H11BrF4N2/c1-2-3-19-8-5-9(13(17)18)20-12-7(16)4-6(15)11(14)10(8)12/h4-5,13H,2-3H2,1H3,(H,19,20)
InChIKeyNTSLDACDJBDHHF-UHFFFAOYSA-N
XLogP5.03
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.14
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(difluoromethyl)-6,8-difluoro-N-propylquinolin-4-amine?
The IUPAC name of 5-bromo-2-(difluoromethyl)-6,8-difluoro-N-propylquinolin-4-amine (CID 102854988) is 5-bromo-2-(difluoromethyl)-6,8-difluoro-N-propylquinolin-4-amine.
What is the SMILES notation for 5-bromo-2-(difluoromethyl)-6,8-difluoro-N-propylquinolin-4-amine?
The canonical SMILES for 5-bromo-2-(difluoromethyl)-6,8-difluoro-N-propylquinolin-4-amine is CCCNc1cc(C(F)F)nc2c(F)cc(F)c(Br)c12.
What is the InChIKey of 5-bromo-2-(difluoromethyl)-6,8-difluoro-N-propylquinolin-4-amine?
The InChIKey is NTSLDACDJBDHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF4N2/c1-2-3-19-8-5-9(13(17)18)20-12-7(16)4-6(15)11(14)10(8)12/h4-5,13H,2-3H2,1H3,(H,19,20).
What are the key properties of 5-bromo-2-(difluoromethyl)-6,8-difluoro-N-propylquinolin-4-amine?
5-bromo-2-(difluoromethyl)-6,8-difluoro-N-propylquinolin-4-amine has a molecular weight of 351.14 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(difluoromethyl)-6,8-difluoro-N-propylquinolin-4-amine is sourced from PubChem (CID 102854988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).