methyl 5-[(2-bromo-6-fluorophenyl)-(ethylamino)methyl]furan-2-carboxylate

C15H15BrFNO3 — CID 114559116

IUPACmethyl 5-[(2-bromo-6-fluorophenyl)-(ethylamino)methyl]furan-2-carboxylate
SMILESCCNC(c1ccc(C(=O)OC)o1)c1c(F)cccc1Br
InChIInChI=1S/C15H15BrFNO3/c1-3-18-14(13-9(16)5-4-6-10(13)17)11-7-8-12(21-11)15(19)20-2/h4-8,14,18H,3H2,1-2H3
InChIKeyKRCICPKSSFUGAE-UHFFFAOYSA-N
MW356.19 g/mol
LogP3.67
Rot. Bonds5

About methyl 5-[(2-bromo-6-fluorophenyl)-(ethylamino)methyl]furan-2-carboxylate

methyl 5-[(2-bromo-6-fluorophenyl)-(ethylamino)methyl]furan-2-carboxylate (PubChem CID 114559116) has the molecular formula C15H15BrFNO3 and a molecular weight of 356.19 g/mol. Its IUPAC name is methyl 5-[(2-bromo-6-fluorophenyl)-(ethylamino)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-bromo-6-fluorophenyl)-(ethylamino)methyl]furan-2-carboxylate
PubChem CID114559116
Molecular FormulaC15H15BrFNO3
Molecular Weight356.19 g/mol
Exact Mass355.02
IUPAC Namemethyl 5-[(2-bromo-6-fluorophenyl)-(ethylamino)methyl]furan-2-carboxylate
SMILESCCNC(c1ccc(C(=O)OC)o1)c1c(F)cccc1Br
InChIInChI=1S/C15H15BrFNO3/c1-3-18-14(13-9(16)5-4-6-10(13)17)11-7-8-12(21-11)15(19)20-2/h4-8,14,18H,3H2,1-2H3
InChIKeyKRCICPKSSFUGAE-UHFFFAOYSA-N
XLogP3.67
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.19
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[(2-bromofuran-3-yl)-(ethylamino)methyl]furan-2-carboxylate
CID 106851916
N-[(2-bromo-6-fluorophenyl)-(4-methoxyphenyl)methyl]ethanamine
CID 114558922
N-[(2-bromo-6-fluorophenyl)-(2-fluorophenyl)methyl]ethanamine
CID 114887292
methyl 5-[(2-chloro-6-fluorophenyl)-hydroxymethyl]furan-2-carboxylate
CID 106945940
N-[(2-bromo-6-fluorophenyl)-(3-bromo-2-fluorophenyl)methyl]ethanamine
CID 106646204
N-[(2-bromo-6-fluorophenyl)-(2-methoxy-5-methylphenyl)methyl]ethanamine
CID 114558982
1-(2-bromo-6-fluorophenyl)-N-ethyl-2-methoxyethanamine
CID 114887178
N-[(2-bromo-6-fluorophenyl)-(3-propylphenyl)methyl]ethanamine
CID 114887151
N-[(2-bromo-6-fluorophenyl)-(cyclohepten-1-yl)methyl]ethanamine
CID 114559017
N-[(2-bromo-6-fluorophenyl)-(2-chloro-4-methoxyphenyl)methyl]ethanamine
CID 114558976
1-(2-bromo-6-fluorophenyl)-N-ethyl-2-methylbutan-1-amine
CID 114887240
1-(2-bromo-6-fluorophenyl)-1-(5-bromofuran-2-yl)-N-methylmethanamine
CID 114559081

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-bromo-6-fluorophenyl)-(ethylamino)methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(2-bromo-6-fluorophenyl)-(ethylamino)methyl]furan-2-carboxylate (CID 114559116) is methyl 5-[(2-bromo-6-fluorophenyl)-(ethylamino)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(2-bromo-6-fluorophenyl)-(ethylamino)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(2-bromo-6-fluorophenyl)-(ethylamino)methyl]furan-2-carboxylate is CCNC(c1ccc(C(=O)OC)o1)c1c(F)cccc1Br.
What is the InChIKey of methyl 5-[(2-bromo-6-fluorophenyl)-(ethylamino)methyl]furan-2-carboxylate?
The InChIKey is KRCICPKSSFUGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFNO3/c1-3-18-14(13-9(16)5-4-6-10(13)17)11-7-8-12(21-11)15(19)20-2/h4-8,14,18H,3H2,1-2H3.
What are the key properties of methyl 5-[(2-bromo-6-fluorophenyl)-(ethylamino)methyl]furan-2-carboxylate?
methyl 5-[(2-bromo-6-fluorophenyl)-(ethylamino)methyl]furan-2-carboxylate has a molecular weight of 356.19 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-bromo-6-fluorophenyl)-(ethylamino)methyl]furan-2-carboxylate is sourced from PubChem (CID 114559116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).