methyl 4-chloro-5,6,7-trifluoroquinoline-3-carboxylate

C11H5ClF3NO2 — CID 102614483

IUPACmethyl 4-chloro-5,6,7-trifluoroquinoline-3-carboxylate
SMILESCOC(=O)c1cnc2cc(F)c(F)c(F)c2c1Cl
InChIInChI=1S/C11H5ClF3NO2/c1-18-11(17)4-3-16-6-2-5(13)9(14)10(15)7(6)8(4)12/h2-3H,1H3
InChIKeyYGINYQLEBYZWII-UHFFFAOYSA-N
MW275.61 g/mol
LogP3.09
Rot. Bonds1

About methyl 4-chloro-5,6,7-trifluoroquinoline-3-carboxylate

methyl 4-chloro-5,6,7-trifluoroquinoline-3-carboxylate (PubChem CID 102614483) has the molecular formula C11H5ClF3NO2 and a molecular weight of 275.61 g/mol. Its IUPAC name is methyl 4-chloro-5,6,7-trifluoroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-5,6,7-trifluoroquinoline-3-carboxylate
PubChem CID102614483
Molecular FormulaC11H5ClF3NO2
Molecular Weight275.61 g/mol
Exact Mass275.00
IUPAC Namemethyl 4-chloro-5,6,7-trifluoroquinoline-3-carboxylate
SMILESCOC(=O)c1cnc2cc(F)c(F)c(F)c2c1Cl
InChIInChI=1S/C11H5ClF3NO2/c1-18-11(17)4-3-16-6-2-5(13)9(14)10(15)7(6)8(4)12/h2-3H,1H3
InChIKeyYGINYQLEBYZWII-UHFFFAOYSA-N
XLogP3.09
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.61
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-chloro-5,7-difluoroquinoline-3-carboxylate
CID 102614340
methyl 4-azido-5,6,7-trifluoroquinoline-3-carboxylate
CID 102614678
methyl 4,8-dichloro-5-fluoroquinoline-3-carboxylate
CID 107528768
methyl 4-chloro-6,7-dimethoxyquinoline-3-carboxylate
CID 102614410
methyl 8-bromo-4-chloro-5-fluoroquinoline-3-carboxylate
CID 107627758
ethyl 6-bromo-4-chloro-5-fluoro-7-methoxyquinoline-3-carboxylate
CID 163217955
methyl 8-bromo-4-chloro-6-fluoroquinoline-3-carboxylate
CID 102614453
methyl 4,5,8-trichloroquinoline-3-carboxylate
CID 102614359
methyl 5,8-difluoro-6-methyl-4-(methylamino)quinoline-3-carboxylate
CID 103587309
methyl 5-chloro-8-fluoro-4-(methylamino)quinoline-3-carboxylate
CID 102614784
methyl 4-amino-5,6,8-trifluoroquinoline-3-carboxylate
CID 102614880
methyl 4,6-dichloro-5-methylpyridine-3-carboxylate
CID 87230257

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-5,6,7-trifluoroquinoline-3-carboxylate?
The IUPAC name of methyl 4-chloro-5,6,7-trifluoroquinoline-3-carboxylate (CID 102614483) is methyl 4-chloro-5,6,7-trifluoroquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-chloro-5,6,7-trifluoroquinoline-3-carboxylate?
The canonical SMILES for methyl 4-chloro-5,6,7-trifluoroquinoline-3-carboxylate is COC(=O)c1cnc2cc(F)c(F)c(F)c2c1Cl.
What is the InChIKey of methyl 4-chloro-5,6,7-trifluoroquinoline-3-carboxylate?
The InChIKey is YGINYQLEBYZWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5ClF3NO2/c1-18-11(17)4-3-16-6-2-5(13)9(14)10(15)7(6)8(4)12/h2-3H,1H3.
What are the key properties of methyl 4-chloro-5,6,7-trifluoroquinoline-3-carboxylate?
methyl 4-chloro-5,6,7-trifluoroquinoline-3-carboxylate has a molecular weight of 275.61 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-5,6,7-trifluoroquinoline-3-carboxylate is sourced from PubChem (CID 102614483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).