tert-butyl 6-bromo-7-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

C15H19BrFNO2 — CID 132589285

IUPACtert-butyl 6-bromo-7-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC1CCc2cc(Br)c(F)cc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H19BrFNO2/c1-9-5-6-10-7-11(16)12(17)8-13(10)18(9)14(19)20-15(2,3)4/h7-9H,5-6H2,1-4H3
InChIKeyCXNHVVOUJQDYHT-UHFFFAOYSA-N
MW344.22 g/mol
LogP4.66
Rot. Bonds

About tert-butyl 6-bromo-7-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl 6-bromo-7-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 132589285) has the molecular formula C15H19BrFNO2 and a molecular weight of 344.22 g/mol. Its IUPAC name is tert-butyl 6-bromo-7-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-7-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID132589285
Molecular FormulaC15H19BrFNO2
Molecular Weight344.22 g/mol
Exact Mass343.06
IUPAC Nametert-butyl 6-bromo-7-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC1CCc2cc(Br)c(F)cc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H19BrFNO2/c1-9-5-6-10-7-11(16)12(17)8-13(10)18(9)14(19)20-15(2,3)4/h7-9H,5-6H2,1-4H3
InChIKeyCXNHVVOUJQDYHT-UHFFFAOYSA-N
XLogP4.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-7-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 6-bromo-7-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 132589285) is tert-butyl 6-bromo-7-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-7-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-7-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is CC1CCc2cc(Br)c(F)cc2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-bromo-7-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is CXNHVVOUJQDYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFNO2/c1-9-5-6-10-7-11(16)12(17)8-13(10)18(9)14(19)20-15(2,3)4/h7-9H,5-6H2,1-4H3.
What are the key properties of tert-butyl 6-bromo-7-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl 6-bromo-7-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 344.22 g/mol, XLogP of 4.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-7-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 132589285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).