ethyl 5-bromo-4-chloro-6,8-difluoroquinoline-3-carboxylate

C12H7BrClF2NO2 — CID 102854004

IUPACethyl 5-bromo-4-chloro-6,8-difluoroquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(F)cc(F)c(Br)c2c1Cl
InChIInChI=1S/C12H7BrClF2NO2/c1-2-19-12(18)5-4-17-11-7(16)3-6(15)9(13)8(11)10(5)14/h3-4H,2H2,1H3
InChIKeyDEBMDKQFUQUQGP-UHFFFAOYSA-N
MW350.55 g/mol
LogP4.11
Rot. Bonds2

About ethyl 5-bromo-4-chloro-6,8-difluoroquinoline-3-carboxylate

ethyl 5-bromo-4-chloro-6,8-difluoroquinoline-3-carboxylate (PubChem CID 102854004) has the molecular formula C12H7BrClF2NO2 and a molecular weight of 350.55 g/mol. Its IUPAC name is ethyl 5-bromo-4-chloro-6,8-difluoroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-4-chloro-6,8-difluoroquinoline-3-carboxylate
PubChem CID102854004
Molecular FormulaC12H7BrClF2NO2
Molecular Weight350.55 g/mol
Exact Mass348.93
IUPAC Nameethyl 5-bromo-4-chloro-6,8-difluoroquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(F)cc(F)c(Br)c2c1Cl
InChIInChI=1S/C12H7BrClF2NO2/c1-2-19-12(18)5-4-17-11-7(16)3-6(15)9(13)8(11)10(5)14/h3-4H,2H2,1H3
InChIKeyDEBMDKQFUQUQGP-UHFFFAOYSA-N
XLogP4.11
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.55
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-chloro-5,8-difluoroquinoline-3-carboxylate
CID 17040076
ethyl 6-bromo-4-chloro-5-fluoro-7-methoxyquinoline-3-carboxylate
CID 163217955
ethyl 5,6,8-trifluoro-4-(methylamino)quinoline-3-carboxylate
CID 62809200
ethyl 4-chloro-5-iodo-8-methylquinoline-3-carboxylate
CID 114257610
ethyl 4-amino-5,8-difluoro-6-methylquinoline-3-carboxylate
CID 103587307
ethyl 4-(ethylamino)-5,6,8-trifluoroquinoline-3-carboxylate
CID 62809371
ethyl 4-chloro-6,8-dimethylquinoline-3-carboxylate
CID 3352918
ethyl 4,8-dichloroquinoline-3-carboxylate
CID 728974
ethyl 4-chloro-5,7-dimethylquinoline-3-carboxylate
CID 1479090
ethyl 4-chloro-7-fluoro-6-methoxyquinoline-3-carboxylate
CID 22136427
ethyl 8-chloro-3-methylpyrido[2,3-b]pyrazine-7-carboxylate
CID 18342946
ethyl 4-bromo-8-chloroquinoline-3-carboxylate
CID 17040074

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-4-chloro-6,8-difluoroquinoline-3-carboxylate?
The IUPAC name of ethyl 5-bromo-4-chloro-6,8-difluoroquinoline-3-carboxylate (CID 102854004) is ethyl 5-bromo-4-chloro-6,8-difluoroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-4-chloro-6,8-difluoroquinoline-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-4-chloro-6,8-difluoroquinoline-3-carboxylate is CCOC(=O)c1cnc2c(F)cc(F)c(Br)c2c1Cl.
What is the InChIKey of ethyl 5-bromo-4-chloro-6,8-difluoroquinoline-3-carboxylate?
The InChIKey is DEBMDKQFUQUQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClF2NO2/c1-2-19-12(18)5-4-17-11-7(16)3-6(15)9(13)8(11)10(5)14/h3-4H,2H2,1H3.
What are the key properties of ethyl 5-bromo-4-chloro-6,8-difluoroquinoline-3-carboxylate?
ethyl 5-bromo-4-chloro-6,8-difluoroquinoline-3-carboxylate has a molecular weight of 350.55 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-4-chloro-6,8-difluoroquinoline-3-carboxylate is sourced from PubChem (CID 102854004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).