tert-butyl 7-bromo-2-ethyl-5-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate

C16H21BrFNO2 — CID 132589358

IUPACtert-butyl 7-bromo-2-ethyl-5-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCC1CCc2c(F)cc(Br)cc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H21BrFNO2/c1-5-11-6-7-12-13(18)8-10(17)9-14(12)19(11)15(20)21-16(2,3)4/h8-9,11H,5-7H2,1-4H3
InChIKeyNZTCXMZDBDPXOS-UHFFFAOYSA-N
MW358.25 g/mol
LogP5.05
Rot. Bonds1

About tert-butyl 7-bromo-2-ethyl-5-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl 7-bromo-2-ethyl-5-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 132589358) has the molecular formula C16H21BrFNO2 and a molecular weight of 358.25 g/mol. Its IUPAC name is tert-butyl 7-bromo-2-ethyl-5-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-bromo-2-ethyl-5-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID132589358
Molecular FormulaC16H21BrFNO2
Molecular Weight358.25 g/mol
Exact Mass357.07
IUPAC Nametert-butyl 7-bromo-2-ethyl-5-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCC1CCc2c(F)cc(Br)cc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H21BrFNO2/c1-5-11-6-7-12-13(18)8-10(17)9-14(12)19(11)15(20)21-16(2,3)4/h8-9,11H,5-7H2,1-4H3
InChIKeyNZTCXMZDBDPXOS-UHFFFAOYSA-N
XLogP5.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.25
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-bromo-2-ethyl-5-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 7-bromo-2-ethyl-5-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate (CID 132589358) is tert-butyl 7-bromo-2-ethyl-5-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 7-bromo-2-ethyl-5-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 7-bromo-2-ethyl-5-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate is CCC1CCc2c(F)cc(Br)cc2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-bromo-2-ethyl-5-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is NZTCXMZDBDPXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFNO2/c1-5-11-6-7-12-13(18)8-10(17)9-14(12)19(11)15(20)21-16(2,3)4/h8-9,11H,5-7H2,1-4H3.
What are the key properties of tert-butyl 7-bromo-2-ethyl-5-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl 7-bromo-2-ethyl-5-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 358.25 g/mol, XLogP of 5.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-bromo-2-ethyl-5-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 132589358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).