ethyl 7-bromo-2,4,6-trichloro-8-fluoroquinoline-3-carboxylate

C12H6BrCl3FNO2 — CID 155387599

IUPACethyl 7-bromo-2,4,6-trichloro-8-fluoroquinoline-3-carboxylate
SMILESCCOC(=O)c1c(Cl)nc2c(F)c(Br)c(Cl)cc2c1Cl
InChIInChI=1S/C12H6BrCl3FNO2/c1-2-20-12(19)6-8(15)4-3-5(14)7(13)9(17)10(4)18-11(6)16/h3H,2H2,1H3
InChIKeyZHLKBAAHRUHPGH-UHFFFAOYSA-N
MW401.45 g/mol
LogP5.27
Rot. Bonds2

About ethyl 7-bromo-2,4,6-trichloro-8-fluoroquinoline-3-carboxylate

ethyl 7-bromo-2,4,6-trichloro-8-fluoroquinoline-3-carboxylate (PubChem CID 155387599) has the molecular formula C12H6BrCl3FNO2 and a molecular weight of 401.45 g/mol. Its IUPAC name is ethyl 7-bromo-2,4,6-trichloro-8-fluoroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-bromo-2,4,6-trichloro-8-fluoroquinoline-3-carboxylate
PubChem CID155387599
Molecular FormulaC12H6BrCl3FNO2
Molecular Weight401.45 g/mol
Exact Mass398.86
IUPAC Nameethyl 7-bromo-2,4,6-trichloro-8-fluoroquinoline-3-carboxylate
SMILESCCOC(=O)c1c(Cl)nc2c(F)c(Br)c(Cl)cc2c1Cl
InChIInChI=1S/C12H6BrCl3FNO2/c1-2-20-12(19)6-8(15)4-3-5(14)7(13)9(17)10(4)18-11(6)16/h3H,2H2,1H3
InChIKeyZHLKBAAHRUHPGH-UHFFFAOYSA-N
XLogP5.27
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.45
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 7-bromo-6-chloro-8-fluoro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate;ethyl 7-bromo-2,4,6-trichloro-8-fluoroquinoline-3-carboxylate
CID 175846313
ethyl 2,4-dichloro-6-methylquinoline-3-carboxylate
CID 21050828
ethyl 2,6-dichloro-5-fluoro-4-methylpyridine-3-carboxylate
CID 23364517
ethyl 7-bromo-4,6-dichloro-3-fluoroquinoline-2-carboxylate
CID 172700717
ethyl 3-chloro-2,5,6-trifluorobenzoate
CID 134644179
ethyl 2-(benzylamino)-6-bromo-4-chloroquinoline-3-carboxylate;ethyl 6-bromo-2,4-dichloroquinoline-3-carboxylate
CID 158248552
ethyl 4-chloro-2,3,6-trifluorobenzoate
CID 134643432
ethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate;ethyl 6-bromo-2,4-dichloroquinoline-3-carboxylate
CID 161068399
ethyl 2,3-dibromo-4,6-difluorobenzoate
CID 134631805
ethyl 2-amino-5,6-dichloro-3-fluorobenzoate
CID 130486597
ethyl 6-bromo-2-chloro-3-fluorobenzoate
CID 129321242
ethyl 2-chloro-4-(difluoromethyl)-6-methylpyridine-3-carboxylate
CID 134684738

Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-2,4,6-trichloro-8-fluoroquinoline-3-carboxylate?
The IUPAC name of ethyl 7-bromo-2,4,6-trichloro-8-fluoroquinoline-3-carboxylate (CID 155387599) is ethyl 7-bromo-2,4,6-trichloro-8-fluoroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-bromo-2,4,6-trichloro-8-fluoroquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-bromo-2,4,6-trichloro-8-fluoroquinoline-3-carboxylate is CCOC(=O)c1c(Cl)nc2c(F)c(Br)c(Cl)cc2c1Cl.
What is the InChIKey of ethyl 7-bromo-2,4,6-trichloro-8-fluoroquinoline-3-carboxylate?
The InChIKey is ZHLKBAAHRUHPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrCl3FNO2/c1-2-20-12(19)6-8(15)4-3-5(14)7(13)9(17)10(4)18-11(6)16/h3H,2H2,1H3.
What are the key properties of ethyl 7-bromo-2,4,6-trichloro-8-fluoroquinoline-3-carboxylate?
ethyl 7-bromo-2,4,6-trichloro-8-fluoroquinoline-3-carboxylate has a molecular weight of 401.45 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromo-2,4,6-trichloro-8-fluoroquinoline-3-carboxylate is sourced from PubChem (CID 155387599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).