[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate

C14H10BrF2NO4 — CID 46618582

IUPAC[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
SMILESCC(OC(=O)c1ccc(Br)o1)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C14H10BrF2NO4/c1-7(21-14(20)10-5-6-11(15)22-10)13(19)18-12-8(16)3-2-4-9(12)17/h2-7H,1H3,(H,18,19)
InChIKeyXCIOTVGDEVFHMZ-UHFFFAOYSA-N
MW374.14 g/mol
LogP3.50
Rot. Bonds4

About [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate

[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate (PubChem CID 46618582) has the molecular formula C14H10BrF2NO4 and a molecular weight of 374.14 g/mol. Its IUPAC name is [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
PubChem CID46618582
Molecular FormulaC14H10BrF2NO4
Molecular Weight374.14 g/mol
Exact Mass372.98
IUPAC Name[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
SMILESCC(OC(=O)c1ccc(Br)o1)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C14H10BrF2NO4/c1-7(21-14(20)10-5-6-11(15)22-10)13(19)18-12-8(16)3-2-4-9(12)17/h2-7H,1H3,(H,18,19)
InChIKeyXCIOTVGDEVFHMZ-UHFFFAOYSA-N
XLogP3.50
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.14
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-bromofuran-2-carboxylate
CID 7716872
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 3677015
[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 29407800
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 5123000
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 18777352
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 46629660
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 2477575
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 2628765
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 5-bromofuran-2-carboxylate
CID 7716869
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
CID 9061418
[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 3389681
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 2573897

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate?
The IUPAC name of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate (CID 46618582) is [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate is CC(OC(=O)c1ccc(Br)o1)C(=O)Nc1c(F)cccc1F.
What is the InChIKey of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate?
The InChIKey is XCIOTVGDEVFHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF2NO4/c1-7(21-14(20)10-5-6-11(15)22-10)13(19)18-12-8(16)3-2-4-9(12)17/h2-7H,1H3,(H,18,19).
What are the key properties of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate?
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate has a molecular weight of 374.14 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 46618582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).