tert-butyl 6-bromo-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C15H18BrF2NO2 — CID 162753934

IUPACtert-butyl 6-bromo-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2cc(Br)c(C(F)F)cc21
InChIInChI=1S/C15H18BrF2NO2/c1-15(2,3)21-14(20)19-6-4-5-9-7-11(16)10(13(17)18)8-12(9)19/h7-8,13H,4-6H2,1-3H3
InChIKeyWVKQASDYNCRVNW-UHFFFAOYSA-N
MW362.21 g/mol
LogP5.07
Rot. Bonds1

About tert-butyl 6-bromo-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl 6-bromo-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 162753934) has the molecular formula C15H18BrF2NO2 and a molecular weight of 362.21 g/mol. Its IUPAC name is tert-butyl 6-bromo-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID162753934
Molecular FormulaC15H18BrF2NO2
Molecular Weight362.21 g/mol
Exact Mass361.05
IUPAC Nametert-butyl 6-bromo-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2cc(Br)c(C(F)F)cc21
InChIInChI=1S/C15H18BrF2NO2/c1-15(2,3)21-14(20)19-6-4-5-9-7-11(16)10(13(17)18)8-12(9)19/h7-8,13H,4-6H2,1-3H3
InChIKeyWVKQASDYNCRVNW-UHFFFAOYSA-N
XLogP5.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.21
LogP ≤ 55.07
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-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 6-bromo-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 162753934) is tert-butyl 6-bromo-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CC(C)(C)OC(=O)N1CCCc2cc(Br)c(C(F)F)cc21.
What is the InChIKey of tert-butyl 6-bromo-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is WVKQASDYNCRVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF2NO2/c1-15(2,3)21-14(20)19-6-4-5-9-7-11(16)10(13(17)18)8-12(9)19/h7-8,13H,4-6H2,1-3H3.
What are the key properties of tert-butyl 6-bromo-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl 6-bromo-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 362.21 g/mol, XLogP of 5.07, 1 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-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 162753934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).