methyl 5-[1-(5-bromo-4-fluoro-2-methylanilino)ethyl]furan-2-carboxylate

C15H15BrFNO3 — CID 107592927

IUPACmethyl 5-[1-(5-bromo-4-fluoro-2-methylanilino)ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)Nc2cc(Br)c(F)cc2C)o1
InChIInChI=1S/C15H15BrFNO3/c1-8-6-11(17)10(16)7-12(8)18-9(2)13-4-5-14(21-13)15(19)20-3/h4-7,9,18H,1-3H3
InChIKeyQZOGSUVAQVCRLQ-UHFFFAOYSA-N
MW356.19 g/mol
LogP4.45
Rot. Bonds4

About methyl 5-[1-(5-bromo-4-fluoro-2-methylanilino)ethyl]furan-2-carboxylate

methyl 5-[1-(5-bromo-4-fluoro-2-methylanilino)ethyl]furan-2-carboxylate (PubChem CID 107592927) has the molecular formula C15H15BrFNO3 and a molecular weight of 356.19 g/mol. Its IUPAC name is methyl 5-[1-(5-bromo-4-fluoro-2-methylanilino)ethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(5-bromo-4-fluoro-2-methylanilino)ethyl]furan-2-carboxylate
PubChem CID107592927
Molecular FormulaC15H15BrFNO3
Molecular Weight356.19 g/mol
Exact Mass355.02
IUPAC Namemethyl 5-[1-(5-bromo-4-fluoro-2-methylanilino)ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)Nc2cc(Br)c(F)cc2C)o1
InChIInChI=1S/C15H15BrFNO3/c1-8-6-11(17)10(16)7-12(8)18-9(2)13-4-5-14(21-13)15(19)20-3/h4-7,9,18H,1-3H3
InChIKeyQZOGSUVAQVCRLQ-UHFFFAOYSA-N
XLogP4.45
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.19
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[1-(2,5-difluoro-4-methylanilino)ethyl]furan-2-carboxylate
CID 103586415
methyl 5-[1-(2-bromo-5-fluoroanilino)ethyl]furan-2-carboxylate
CID 107636665
methyl 5-[1-(2-bromo-4-fluoroanilino)ethyl]furan-2-carboxylate
CID 103236382
methyl 5-[1-(4-methoxy-2-methylanilino)ethyl]furan-2-carboxylate
CID 103249389
methyl 5-[1-(3-bromo-2-methylanilino)ethyl]furan-2-carboxylate
CID 107636489
methyl 5-[1-(2,6-dibromo-4-methylanilino)ethyl]furan-2-carboxylate
CID 103236832
methyl 5-[1-(2,4-dichloroanilino)ethyl]furan-2-carboxylate
CID 103232280
methyl 5-[1-(3-bromo-4-fluorophenoxy)ethyl]furan-2-carboxylate
CID 83231703
methyl 5-[1-(4-bromo-2-cyanoanilino)ethyl]furan-2-carboxylate
CID 103261890
methyl 5-[amino-(3-bromo-4-fluorophenyl)methyl]furan-2-carboxylate
CID 107950825
5-[1-(4-fluoro-2-methylanilino)ethyl]furan-2-carboxylic acid
CID 103236056
4-[1-(5-bromo-4-fluoro-2-methylanilino)ethyl]-2-methoxyphenol
CID 107591502

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(5-bromo-4-fluoro-2-methylanilino)ethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[1-(5-bromo-4-fluoro-2-methylanilino)ethyl]furan-2-carboxylate (CID 107592927) is methyl 5-[1-(5-bromo-4-fluoro-2-methylanilino)ethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[1-(5-bromo-4-fluoro-2-methylanilino)ethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[1-(5-bromo-4-fluoro-2-methylanilino)ethyl]furan-2-carboxylate is COC(=O)c1ccc(C(C)Nc2cc(Br)c(F)cc2C)o1.
What is the InChIKey of methyl 5-[1-(5-bromo-4-fluoro-2-methylanilino)ethyl]furan-2-carboxylate?
The InChIKey is QZOGSUVAQVCRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFNO3/c1-8-6-11(17)10(16)7-12(8)18-9(2)13-4-5-14(21-13)15(19)20-3/h4-7,9,18H,1-3H3.
What are the key properties of methyl 5-[1-(5-bromo-4-fluoro-2-methylanilino)ethyl]furan-2-carboxylate?
methyl 5-[1-(5-bromo-4-fluoro-2-methylanilino)ethyl]furan-2-carboxylate has a molecular weight of 356.19 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(5-bromo-4-fluoro-2-methylanilino)ethyl]furan-2-carboxylate is sourced from PubChem (CID 107592927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).