[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-bromofuran-2-carboxylate

C14H9BrF3NO4 — CID 7716872

IUPAC[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-bromofuran-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc(Br)o1)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C14H9BrF3NO4/c1-6(22-14(21)9-4-5-10(15)23-9)13(20)19-8-3-2-7(16)11(17)12(8)18/h2-6H,1H3,(H,19,20)/t6-/m0/s1
InChIKeyFBYCWZVRXVCIPU-LURJTMIESA-N
MW392.13 g/mol
LogP3.64
Rot. Bonds4

About [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-bromofuran-2-carboxylate

[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-bromofuran-2-carboxylate (PubChem CID 7716872) has the molecular formula C14H9BrF3NO4 and a molecular weight of 392.13 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-bromofuran-2-carboxylate
PubChem CID7716872
Molecular FormulaC14H9BrF3NO4
Molecular Weight392.13 g/mol
Exact Mass390.97
IUPAC Name[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-bromofuran-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc(Br)o1)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C14H9BrF3NO4/c1-6(22-14(21)9-4-5-10(15)23-9)13(20)19-8-3-2-7(16)11(17)12(8)18/h2-6H,1H3,(H,19,20)/t6-/m0/s1
InChIKeyFBYCWZVRXVCIPU-LURJTMIESA-N
XLogP3.64
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.13
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 46618582
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 3677015
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-(2-chlorophenyl)furan-2-carboxylate
CID 43026763
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 5123000
1-O-methyl 4-O-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] benzene-1,4-dicarboxylate
CID 7296578
2-methoxy-N-(2,3,4-trifluorophenyl)propanamide
CID 112685527
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-bromofuran-2-carboxylate
CID 2431119
[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 3389681
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750329
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949869
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxybenzoate
CID 7484915
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753052

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-bromofuran-2-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-bromofuran-2-carboxylate (CID 7716872) is [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-bromofuran-2-carboxylate is C[C@H](OC(=O)c1ccc(Br)o1)C(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-bromofuran-2-carboxylate?
The InChIKey is FBYCWZVRXVCIPU-LURJTMIESA-N. The full InChI is InChI=1S/C14H9BrF3NO4/c1-6(22-14(21)9-4-5-10(15)23-9)13(20)19-8-3-2-7(16)11(17)12(8)18/h2-6H,1H3,(H,19,20)/t6-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-bromofuran-2-carboxylate?
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-bromofuran-2-carboxylate has a molecular weight of 392.13 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 7716872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).