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

C14H13BrFNO3 — CID 103236382

IUPACmethyl 5-[1-(2-bromo-4-fluoroanilino)ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)Nc2ccc(F)cc2Br)o1
InChIInChI=1S/C14H13BrFNO3/c1-8(12-5-6-13(20-12)14(18)19-2)17-11-4-3-9(16)7-10(11)15/h3-8,17H,1-2H3
InChIKeyMHMGLMNRDJGQGE-UHFFFAOYSA-N
MW342.16 g/mol
LogP4.14
Rot. Bonds4

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

methyl 5-[1-(2-bromo-4-fluoroanilino)ethyl]furan-2-carboxylate (PubChem CID 103236382) has the molecular formula C14H13BrFNO3 and a molecular weight of 342.16 g/mol. Its IUPAC name is methyl 5-[1-(2-bromo-4-fluoroanilino)ethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(2-bromo-4-fluoroanilino)ethyl]furan-2-carboxylate
PubChem CID103236382
Molecular FormulaC14H13BrFNO3
Molecular Weight342.16 g/mol
Exact Mass341.01
IUPAC Namemethyl 5-[1-(2-bromo-4-fluoroanilino)ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)Nc2ccc(F)cc2Br)o1
InChIInChI=1S/C14H13BrFNO3/c1-8(12-5-6-13(20-12)14(18)19-2)17-11-4-3-9(16)7-10(11)15/h3-8,17H,1-2H3
InChIKeyMHMGLMNRDJGQGE-UHFFFAOYSA-N
XLogP4.14
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.16
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[1-(2-bromo-5-fluoroanilino)ethyl]furan-2-carboxylate
CID 107636665
methyl 5-[1-(5-bromo-4-fluoro-2-methylanilino)ethyl]furan-2-carboxylate
CID 107592927
2-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-4-fluoroaniline
CID 104652219
methyl 5-[1-(3-bromo-2-methylanilino)ethyl]furan-2-carboxylate
CID 107636489
methyl 5-[1-(2,5-difluoro-4-methylanilino)ethyl]furan-2-carboxylate
CID 103586415
5-[1-(4-fluoro-2-methylanilino)ethyl]furan-2-carboxylic acid
CID 103236056
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-(2-chloro-5-methoxyanilino)ethyl]furan-2-carboxylate
CID 103243613
2-(2-bromo-4-fluoroanilino)-N-ethylpropanamide
CID 43119470
2-(2-bromo-4-fluoroanilino)-N-(3-methoxypropyl)propanamide
CID 43119467
methyl 5-[1-(6-fluoro-2,3-dihydroindol-1-yl)ethyl]furan-2-carboxylate
CID 103912426

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(2-bromo-4-fluoroanilino)ethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[1-(2-bromo-4-fluoroanilino)ethyl]furan-2-carboxylate (CID 103236382) is methyl 5-[1-(2-bromo-4-fluoroanilino)ethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[1-(2-bromo-4-fluoroanilino)ethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[1-(2-bromo-4-fluoroanilino)ethyl]furan-2-carboxylate is COC(=O)c1ccc(C(C)Nc2ccc(F)cc2Br)o1.
What is the InChIKey of methyl 5-[1-(2-bromo-4-fluoroanilino)ethyl]furan-2-carboxylate?
The InChIKey is MHMGLMNRDJGQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO3/c1-8(12-5-6-13(20-12)14(18)19-2)17-11-4-3-9(16)7-10(11)15/h3-8,17H,1-2H3.
What are the key properties of methyl 5-[1-(2-bromo-4-fluoroanilino)ethyl]furan-2-carboxylate?
methyl 5-[1-(2-bromo-4-fluoroanilino)ethyl]furan-2-carboxylate has a molecular weight of 342.16 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(2-bromo-4-fluoroanilino)ethyl]furan-2-carboxylate is sourced from PubChem (CID 103236382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).