methyl 4-(2-bromo-4-methylanilino)-6-fluoroquinoline-2-carboxylate

C18H14BrFN2O2 — CID 53113296

IUPACmethyl 4-(2-bromo-4-methylanilino)-6-fluoroquinoline-2-carboxylate
SMILESCOC(=O)c1cc(Nc2ccc(C)cc2Br)c2cc(F)ccc2n1
InChIInChI=1S/C18H14BrFN2O2/c1-10-3-5-15(13(19)7-10)22-16-9-17(18(23)24-2)21-14-6-4-11(20)8-12(14)16/h3-9H,1-2H3,(H,21,22)
InChIKeyCNJDXDMCTRLKFP-UHFFFAOYSA-N
MW389.22 g/mol
LogP4.98
Rot. Bonds3

About methyl 4-(2-bromo-4-methylanilino)-6-fluoroquinoline-2-carboxylate

methyl 4-(2-bromo-4-methylanilino)-6-fluoroquinoline-2-carboxylate (PubChem CID 53113296) has the molecular formula C18H14BrFN2O2 and a molecular weight of 389.22 g/mol. Its IUPAC name is methyl 4-(2-bromo-4-methylanilino)-6-fluoroquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-bromo-4-methylanilino)-6-fluoroquinoline-2-carboxylate
PubChem CID53113296
Molecular FormulaC18H14BrFN2O2
Molecular Weight389.22 g/mol
Exact Mass388.02
IUPAC Namemethyl 4-(2-bromo-4-methylanilino)-6-fluoroquinoline-2-carboxylate
SMILESCOC(=O)c1cc(Nc2ccc(C)cc2Br)c2cc(F)ccc2n1
InChIInChI=1S/C18H14BrFN2O2/c1-10-3-5-15(13(19)7-10)22-16-9-17(18(23)24-2)21-14-6-4-11(20)8-12(14)16/h3-9H,1-2H3,(H,21,22)
InChIKeyCNJDXDMCTRLKFP-UHFFFAOYSA-N
XLogP4.98
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.22
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(4-fluoro-2-methylanilino)-6-methylquinoline-2-carboxylate
CID 53113268
methyl 6-fluoro-4-(2-methoxyanilino)quinoline-2-carboxylate
CID 53113277
methyl 4-(3,4-dimethylanilino)-6-methylquinoline-2-carboxylate
CID 53113261
methyl 4-(3-chloro-2-methylanilino)-6-methylquinoline-2-carboxylate
CID 53113265
methyl 4-(3-methoxyanilino)-6-methylquinoline-2-carboxylate
CID 53113257
methyl 4-(4-fluoroanilino)quinoline-2-carboxylate
CID 53113237
methyl 6-methyl-4-(4-phenylmethoxyanilino)quinoline-2-carboxylate
CID 53001303
methyl 4-(4-bromoanilino)quinoline-2-carboxylate
CID 45499074
methyl 7-methyl-4-(methylamino)quinoline-2-carboxylate
CID 84626017
methyl 2-amino-5-(2-bromo-4-methylanilino)-4-fluorobenzoate
CID 63421963
methyl 4-[2-(4-bromophenoxy)ethoxy]-6-fluoroquinoline-2-carboxylate
CID 11281563
methyl 6-[(2-bromo-4-methylphenyl)carbamoyl]pyridine-2-carboxylate
CID 3240614

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-bromo-4-methylanilino)-6-fluoroquinoline-2-carboxylate?
The IUPAC name of methyl 4-(2-bromo-4-methylanilino)-6-fluoroquinoline-2-carboxylate (CID 53113296) is methyl 4-(2-bromo-4-methylanilino)-6-fluoroquinoline-2-carboxylate.
What is the SMILES notation for methyl 4-(2-bromo-4-methylanilino)-6-fluoroquinoline-2-carboxylate?
The canonical SMILES for methyl 4-(2-bromo-4-methylanilino)-6-fluoroquinoline-2-carboxylate is COC(=O)c1cc(Nc2ccc(C)cc2Br)c2cc(F)ccc2n1.
What is the InChIKey of methyl 4-(2-bromo-4-methylanilino)-6-fluoroquinoline-2-carboxylate?
The InChIKey is CNJDXDMCTRLKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrFN2O2/c1-10-3-5-15(13(19)7-10)22-16-9-17(18(23)24-2)21-14-6-4-11(20)8-12(14)16/h3-9H,1-2H3,(H,21,22).
What are the key properties of methyl 4-(2-bromo-4-methylanilino)-6-fluoroquinoline-2-carboxylate?
methyl 4-(2-bromo-4-methylanilino)-6-fluoroquinoline-2-carboxylate has a molecular weight of 389.22 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-bromo-4-methylanilino)-6-fluoroquinoline-2-carboxylate is sourced from PubChem (CID 53113296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).