ethyl 8-amino-5-(difluoromethoxy)quinoline-7-carboxylate

C13H12F2N2O3 — CID 102741921

IUPACethyl 8-amino-5-(difluoromethoxy)quinoline-7-carboxylate
SMILESCCOC(=O)c1cc(OC(F)F)c2cccnc2c1N
InChIInChI=1S/C13H12F2N2O3/c1-2-19-12(18)8-6-9(20-13(14)15)7-4-3-5-17-11(7)10(8)16/h3-6,13H,2,16H2,1H3
InChIKeyZZROEIOSNCBBDN-UHFFFAOYSA-N
MW282.25 g/mol
LogP2.60
Rot. Bonds4

About ethyl 8-amino-5-(difluoromethoxy)quinoline-7-carboxylate

ethyl 8-amino-5-(difluoromethoxy)quinoline-7-carboxylate (PubChem CID 102741921) has the molecular formula C13H12F2N2O3 and a molecular weight of 282.25 g/mol. Its IUPAC name is ethyl 8-amino-5-(difluoromethoxy)quinoline-7-carboxylate.

Molecular Properties

Compound Nameethyl 8-amino-5-(difluoromethoxy)quinoline-7-carboxylate
PubChem CID102741921
Molecular FormulaC13H12F2N2O3
Molecular Weight282.25 g/mol
Exact Mass282.08
IUPAC Nameethyl 8-amino-5-(difluoromethoxy)quinoline-7-carboxylate
SMILESCCOC(=O)c1cc(OC(F)F)c2cccnc2c1N
InChIInChI=1S/C13H12F2N2O3/c1-2-19-12(18)8-6-9(20-13(14)15)7-4-3-5-17-11(7)10(8)16/h3-6,13H,2,16H2,1H3
InChIKeyZZROEIOSNCBBDN-UHFFFAOYSA-N
XLogP2.60
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-5-(difluoromethoxy)-4-methylbenzoate
CID 171011069
ethyl 2-amino-4-(difluoromethoxy)-3-hydroxybenzoate
CID 129074023
ethyl 5-amino-4-bromo-2-(difluoromethoxy)benzoate
CID 171019526
ethyl 2-amino-5-(difluoromethoxy)-4-nitrobenzoate
CID 171011782
ethyl 8-butoxyquinoline-5-carboxylate
CID 96709879
ethyl 1,6-naphthyridine-8-carboxylate
CID 141265974
ethyl 4,5-dichloro-2-(difluoromethoxy)benzoate
CID 121228210
ethyl 3-(difluoromethoxy)-4-methylbenzoate
CID 153338656
ethyl 6-hydroxyquinoline-8-carboxylate
CID 134613311
ethyl 2-(difluoromethoxy)-3-fluorobenzoate
CID 170997086
ethyl 2,5-dichloro-4-(difluoromethoxy)benzoate
CID 121228202
ethyl 2-(difluoromethoxy)-4-hydrazinylbenzoate
CID 134642092

Frequently Asked Questions

What is the IUPAC name of ethyl 8-amino-5-(difluoromethoxy)quinoline-7-carboxylate?
The IUPAC name of ethyl 8-amino-5-(difluoromethoxy)quinoline-7-carboxylate (CID 102741921) is ethyl 8-amino-5-(difluoromethoxy)quinoline-7-carboxylate.
What is the SMILES notation for ethyl 8-amino-5-(difluoromethoxy)quinoline-7-carboxylate?
The canonical SMILES for ethyl 8-amino-5-(difluoromethoxy)quinoline-7-carboxylate is CCOC(=O)c1cc(OC(F)F)c2cccnc2c1N.
What is the InChIKey of ethyl 8-amino-5-(difluoromethoxy)quinoline-7-carboxylate?
The InChIKey is ZZROEIOSNCBBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O3/c1-2-19-12(18)8-6-9(20-13(14)15)7-4-3-5-17-11(7)10(8)16/h3-6,13H,2,16H2,1H3.
What are the key properties of ethyl 8-amino-5-(difluoromethoxy)quinoline-7-carboxylate?
ethyl 8-amino-5-(difluoromethoxy)quinoline-7-carboxylate has a molecular weight of 282.25 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-amino-5-(difluoromethoxy)quinoline-7-carboxylate is sourced from PubChem (CID 102741921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).