[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-fluoro-4-methoxybenzoate

C17H13F4NO4 — CID 7887840

IUPAC[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)c(F)c1
InChIInChI=1S/C17H13F4NO4/c1-8(16(23)22-13-6-5-11(18)14(20)15(13)21)26-17(24)10-4-3-9(25-2)7-12(10)19/h3-8H,1-2H3,(H,22,23)/t8-/m0/s1
InChIKeyLBKJKWSKZBAKTR-QMMMGPOBSA-N
MW371.29 g/mol
LogP3.44
Rot. Bonds5

About [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-fluoro-4-methoxybenzoate

[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-fluoro-4-methoxybenzoate (PubChem CID 7887840) has the molecular formula C17H13F4NO4 and a molecular weight of 371.29 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-fluoro-4-methoxybenzoate
PubChem CID7887840
Molecular FormulaC17H13F4NO4
Molecular Weight371.29 g/mol
Exact Mass371.08
IUPAC Name[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)c(F)c1
InChIInChI=1S/C17H13F4NO4/c1-8(16(23)22-13-6-5-11(18)14(20)15(13)21)26-17(24)10-4-3-9(25-2)7-12(10)19/h3-8H,1-2H3,(H,22,23)/t8-/m0/s1
InChIKeyLBKJKWSKZBAKTR-QMMMGPOBSA-N
XLogP3.44
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.29
LogP ≤ 53.44
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-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-fluoro-4-methoxybenzoate
CID 55378824
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7887625
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,4,5-trimethoxybenzoate
CID 7394955
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7490933
[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8975917
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8975987
[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8976234
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,3,4-trimethoxybenzoate
CID 7758496
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-methoxyphenoxy)propanoate
CID 46519596
[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8976099
[(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8975876
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568137

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-fluoro-4-methoxybenzoate?
The IUPAC name of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-fluoro-4-methoxybenzoate (CID 7887840) is [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-fluoro-4-methoxybenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-fluoro-4-methoxybenzoate?
The canonical SMILES for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-fluoro-4-methoxybenzoate is COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)c(F)c1.
What is the InChIKey of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-fluoro-4-methoxybenzoate?
The InChIKey is LBKJKWSKZBAKTR-QMMMGPOBSA-N. The full InChI is InChI=1S/C17H13F4NO4/c1-8(16(23)22-13-6-5-11(18)14(20)15(13)21)26-17(24)10-4-3-9(25-2)7-12(10)19/h3-8H,1-2H3,(H,22,23)/t8-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-fluoro-4-methoxybenzoate?
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-fluoro-4-methoxybenzoate has a molecular weight of 371.29 g/mol, XLogP of 3.44, 5 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] 2-fluoro-4-methoxybenzoate is sourced from PubChem (CID 7887840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).