5-bromo-2-tert-butyl-6,8-difluoro-N-methylquinolin-4-amine

C14H15BrF2N2 — CID 102854976

IUPAC5-bromo-2-tert-butyl-6,8-difluoro-N-methylquinolin-4-amine
SMILESCNc1cc(C(C)(C)C)nc2c(F)cc(F)c(Br)c12
InChIInChI=1S/C14H15BrF2N2/c1-14(2,3)10-6-9(18-4)11-12(15)7(16)5-8(17)13(11)19-10/h5-6H,1-4H3,(H,18,19)
InChIKeyZXOBETJPXLTWNG-UHFFFAOYSA-N
MW329.19 g/mol
LogP4.61
Rot. Bonds1

About 5-bromo-2-tert-butyl-6,8-difluoro-N-methylquinolin-4-amine

5-bromo-2-tert-butyl-6,8-difluoro-N-methylquinolin-4-amine (PubChem CID 102854976) has the molecular formula C14H15BrF2N2 and a molecular weight of 329.19 g/mol. Its IUPAC name is 5-bromo-2-tert-butyl-6,8-difluoro-N-methylquinolin-4-amine.

Molecular Properties

Compound Name5-bromo-2-tert-butyl-6,8-difluoro-N-methylquinolin-4-amine
PubChem CID102854976
Molecular FormulaC14H15BrF2N2
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name5-bromo-2-tert-butyl-6,8-difluoro-N-methylquinolin-4-amine
SMILESCNc1cc(C(C)(C)C)nc2c(F)cc(F)c(Br)c12
InChIInChI=1S/C14H15BrF2N2/c1-14(2,3)10-6-9(18-4)11-12(15)7(16)5-8(17)13(11)19-10/h5-6H,1-4H3,(H,18,19)
InChIKeyZXOBETJPXLTWNG-UHFFFAOYSA-N
XLogP4.61
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 54.61
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-tert-butyl-6,8-difluoro-N-methylquinolin-4-amine?
The IUPAC name of 5-bromo-2-tert-butyl-6,8-difluoro-N-methylquinolin-4-amine (CID 102854976) is 5-bromo-2-tert-butyl-6,8-difluoro-N-methylquinolin-4-amine.
What is the SMILES notation for 5-bromo-2-tert-butyl-6,8-difluoro-N-methylquinolin-4-amine?
The canonical SMILES for 5-bromo-2-tert-butyl-6,8-difluoro-N-methylquinolin-4-amine is CNc1cc(C(C)(C)C)nc2c(F)cc(F)c(Br)c12.
What is the InChIKey of 5-bromo-2-tert-butyl-6,8-difluoro-N-methylquinolin-4-amine?
The InChIKey is ZXOBETJPXLTWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF2N2/c1-14(2,3)10-6-9(18-4)11-12(15)7(16)5-8(17)13(11)19-10/h5-6H,1-4H3,(H,18,19).
What are the key properties of 5-bromo-2-tert-butyl-6,8-difluoro-N-methylquinolin-4-amine?
5-bromo-2-tert-butyl-6,8-difluoro-N-methylquinolin-4-amine has a molecular weight of 329.19 g/mol, XLogP of 4.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-tert-butyl-6,8-difluoro-N-methylquinolin-4-amine is sourced from PubChem (CID 102854976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).