methyl 5-[amino-(3-bromo-4-fluorophenyl)methyl]furan-2-carboxylate

C13H11BrFNO3 — CID 107950825

IUPACmethyl 5-[amino-(3-bromo-4-fluorophenyl)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(N)c2ccc(F)c(Br)c2)o1
InChIInChI=1S/C13H11BrFNO3/c1-18-13(17)11-5-4-10(19-11)12(16)7-2-3-9(15)8(14)6-7/h2-6,12H,16H2,1H3
InChIKeyKHRJLYNZAAQSFK-UHFFFAOYSA-N
MW328.14 g/mol
LogP3.02
Rot. Bonds3

About methyl 5-[amino-(3-bromo-4-fluorophenyl)methyl]furan-2-carboxylate

methyl 5-[amino-(3-bromo-4-fluorophenyl)methyl]furan-2-carboxylate (PubChem CID 107950825) has the molecular formula C13H11BrFNO3 and a molecular weight of 328.14 g/mol. Its IUPAC name is methyl 5-[amino-(3-bromo-4-fluorophenyl)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[amino-(3-bromo-4-fluorophenyl)methyl]furan-2-carboxylate
PubChem CID107950825
Molecular FormulaC13H11BrFNO3
Molecular Weight328.14 g/mol
Exact Mass326.99
IUPAC Namemethyl 5-[amino-(3-bromo-4-fluorophenyl)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(N)c2ccc(F)c(Br)c2)o1
InChIInChI=1S/C13H11BrFNO3/c1-18-13(17)11-5-4-10(19-11)12(16)7-2-3-9(15)8(14)6-7/h2-6,12H,16H2,1H3
InChIKeyKHRJLYNZAAQSFK-UHFFFAOYSA-N
XLogP3.02
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.14
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[1-(3-bromo-4-fluorophenoxy)ethyl]furan-2-carboxylate
CID 83231703
methyl 5-[(3,4-difluorophenyl)-hydroxymethyl]furan-2-carboxylate
CID 106945966
methyl 5-[1-(5-bromo-4-fluoro-2-methylanilino)ethyl]furan-2-carboxylate
CID 107592927
methyl 5-[amino-(2-bromo-3-methylphenyl)methyl]furan-2-carboxylate
CID 107982105
methyl 4-bromo-5-fluoro-1-benzofuran-2-carboxylate
CID 131521886
methyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
CID 68768500
methyl 5-[(4-chloro-3-fluorophenyl)-(methylamino)methyl]furan-2-carboxylate
CID 107998878
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 (2S)-2-[(3-bromo-4-fluorophenyl)methylamino]propanoate
CID 43723685
methyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate
CID 43774296
methyl 5-[1-(3-chloro-4-fluorophenoxy)ethyl]furan-2-carboxylate
CID 79084598

Frequently Asked Questions

What is the IUPAC name of methyl 5-[amino-(3-bromo-4-fluorophenyl)methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[amino-(3-bromo-4-fluorophenyl)methyl]furan-2-carboxylate (CID 107950825) is methyl 5-[amino-(3-bromo-4-fluorophenyl)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[amino-(3-bromo-4-fluorophenyl)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[amino-(3-bromo-4-fluorophenyl)methyl]furan-2-carboxylate is COC(=O)c1ccc(C(N)c2ccc(F)c(Br)c2)o1.
What is the InChIKey of methyl 5-[amino-(3-bromo-4-fluorophenyl)methyl]furan-2-carboxylate?
The InChIKey is KHRJLYNZAAQSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNO3/c1-18-13(17)11-5-4-10(19-11)12(16)7-2-3-9(15)8(14)6-7/h2-6,12H,16H2,1H3.
What are the key properties of methyl 5-[amino-(3-bromo-4-fluorophenyl)methyl]furan-2-carboxylate?
methyl 5-[amino-(3-bromo-4-fluorophenyl)methyl]furan-2-carboxylate has a molecular weight of 328.14 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[amino-(3-bromo-4-fluorophenyl)methyl]furan-2-carboxylate is sourced from PubChem (CID 107950825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).