[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate

C14H11BrFNO4 — CID 8966145

IUPAC[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate
SMILESCc1occc1C(=O)OCC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C14H11BrFNO4/c1-8-10(4-5-20-8)14(19)21-7-13(18)17-12-3-2-9(15)6-11(12)16/h2-6H,7H2,1H3,(H,17,18)
InChIKeyPVAPYZPPGDELFY-UHFFFAOYSA-N
MW356.15 g/mol
LogP3.29
Rot. Bonds4

About [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate (PubChem CID 8966145) has the molecular formula C14H11BrFNO4 and a molecular weight of 356.15 g/mol. Its IUPAC name is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate.

Molecular Properties

Compound Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate
PubChem CID8966145
Molecular FormulaC14H11BrFNO4
Molecular Weight356.15 g/mol
Exact Mass354.99
IUPAC Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate
SMILESCc1occc1C(=O)OCC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C14H11BrFNO4/c1-8-10(4-5-20-8)14(19)21-7-13(18)17-12-3-2-9(15)6-11(12)16/h2-6H,7H2,1H3,(H,17,18)
InChIKeyPVAPYZPPGDELFY-UHFFFAOYSA-N
XLogP3.29
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.15
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2502981
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864571
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988260
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-fluorobenzoate
CID 2627910
[2-(2-methylanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8965756
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672481
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2572697
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7801118
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-bromo-2-hydroxybenzoate
CID 16525414
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387809
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-bromobenzoate
CID 7775273
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8969695

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate?
The IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate (CID 8966145) is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate.
What is the SMILES notation for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate?
The canonical SMILES for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate is Cc1occc1C(=O)OCC(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate?
The InChIKey is PVAPYZPPGDELFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNO4/c1-8-10(4-5-20-8)14(19)21-7-13(18)17-12-3-2-9(15)6-11(12)16/h2-6H,7H2,1H3,(H,17,18).
What are the key properties of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate?
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate has a molecular weight of 356.15 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate is sourced from PubChem (CID 8966145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).