ethyl 6,7-difluoro-4,8-dihydroquinoline-3-carboxylate

C12H11F2NO2 — CID 141416716

IUPACethyl 6,7-difluoro-4,8-dihydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=CN=C2CC(F)=C(F)C=C2C1
InChIInChI=1S/C12H11F2NO2/c1-2-17-12(16)8-3-7-4-9(13)10(14)5-11(7)15-6-8/h4,6H,2-3,5H2,1H3
InChIKeyMBUZSYRFZGGCEQ-UHFFFAOYSA-N
MW239.22 g/mol
LogP2.76
Rot. Bonds2

About ethyl 6,7-difluoro-4,8-dihydroquinoline-3-carboxylate

ethyl 6,7-difluoro-4,8-dihydroquinoline-3-carboxylate (PubChem CID 141416716) has the molecular formula C12H11F2NO2 and a molecular weight of 239.22 g/mol. Its IUPAC name is ethyl 6,7-difluoro-4,8-dihydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,7-difluoro-4,8-dihydroquinoline-3-carboxylate
PubChem CID141416716
Molecular FormulaC12H11F2NO2
Molecular Weight239.22 g/mol
Exact Mass239.08
IUPAC Nameethyl 6,7-difluoro-4,8-dihydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=CN=C2CC(F)=C(F)C=C2C1
InChIInChI=1S/C12H11F2NO2/c1-2-17-12(16)8-3-7-4-9(13)10(14)5-11(7)15-6-8/h4,6H,2-3,5H2,1H3
InChIKeyMBUZSYRFZGGCEQ-UHFFFAOYSA-N
XLogP2.76
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6,7-Difluoro-4,8-dihydroquinoline-3-carboxylic acid
CID 151497243
ethyl 6,7,8-trifluoro-4-oxo-8H-quinoline-3-carboxylate
CID 178185816
ethyl 4H-pyrido[3,2-i][1]benzazepine-3-carboxylate
CID 141197324
ethyl 4H-pyrido[2,3-g][2]benzazepine-3-carboxylate
CID 141197366
methyl 4H-cyclohepta[b]pyridine-3-carboxylate
CID 141366480

Frequently Asked Questions

What is the IUPAC name of ethyl 6,7-difluoro-4,8-dihydroquinoline-3-carboxylate?
The IUPAC name of ethyl 6,7-difluoro-4,8-dihydroquinoline-3-carboxylate (CID 141416716) is ethyl 6,7-difluoro-4,8-dihydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6,7-difluoro-4,8-dihydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 6,7-difluoro-4,8-dihydroquinoline-3-carboxylate is CCOC(=O)C1=CN=C2CC(F)=C(F)C=C2C1.
What is the InChIKey of ethyl 6,7-difluoro-4,8-dihydroquinoline-3-carboxylate?
The InChIKey is MBUZSYRFZGGCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO2/c1-2-17-12(16)8-3-7-4-9(13)10(14)5-11(7)15-6-8/h4,6H,2-3,5H2,1H3.
What are the key properties of ethyl 6,7-difluoro-4,8-dihydroquinoline-3-carboxylate?
ethyl 6,7-difluoro-4,8-dihydroquinoline-3-carboxylate has a molecular weight of 239.22 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,7-difluoro-4,8-dihydroquinoline-3-carboxylate is sourced from PubChem (CID 141416716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).