[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-formylbenzoate

C17H12F3NO4 — CID 7966512

IUPAC[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-formylbenzoate
SMILESC[C@@H](OC(=O)c1ccc(C=O)cc1)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C17H12F3NO4/c1-9(25-17(24)11-4-2-10(8-22)3-5-11)16(23)21-13-7-6-12(18)14(19)15(13)20/h2-9H,1H3,(H,21,23)/t9-/m1/s1
InChIKeyGQAICYWWOUHUFZ-SECBINFHSA-N
MW351.28 g/mol
LogP3.10
Rot. Bonds5

About [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-formylbenzoate

[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-formylbenzoate (PubChem CID 7966512) has the molecular formula C17H12F3NO4 and a molecular weight of 351.28 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-formylbenzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-formylbenzoate
PubChem CID7966512
Molecular FormulaC17H12F3NO4
Molecular Weight351.28 g/mol
Exact Mass351.07
IUPAC Name[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-formylbenzoate
SMILESC[C@@H](OC(=O)c1ccc(C=O)cc1)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C17H12F3NO4/c1-9(25-17(24)11-4-2-10(8-22)3-5-11)16(23)21-13-7-6-12(18)14(19)15(13)20/h2-9H,1H3,(H,21,23)/t9-/m1/s1
InChIKeyGQAICYWWOUHUFZ-SECBINFHSA-N
XLogP3.10
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-methyl 4-O-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] benzene-1,4-dicarboxylate
CID 7296578
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-formylbenzoate
CID 7669485
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949869
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(dimethylamino)benzoate
CID 8534193
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(difluoromethoxy)benzoate
CID 7234289
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833989
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-nitrobenzoate
CID 7504406
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-propoxybenzoate
CID 7211777
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753052
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-fluoro-4-methoxybenzoate
CID 7523134
2-methoxy-N-(2,3,4-trifluorophenyl)propanamide
CID 112685527
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-formylbenzoate
CID 2380101

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-formylbenzoate?
The IUPAC name of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-formylbenzoate (CID 7966512) is [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-formylbenzoate.
What is the SMILES notation for [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-formylbenzoate?
The canonical SMILES for [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-formylbenzoate is C[C@@H](OC(=O)c1ccc(C=O)cc1)C(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-formylbenzoate?
The InChIKey is GQAICYWWOUHUFZ-SECBINFHSA-N. The full InChI is InChI=1S/C17H12F3NO4/c1-9(25-17(24)11-4-2-10(8-22)3-5-11)16(23)21-13-7-6-12(18)14(19)15(13)20/h2-9H,1H3,(H,21,23)/t9-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-formylbenzoate?
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-formylbenzoate has a molecular weight of 351.28 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-formylbenzoate is sourced from PubChem (CID 7966512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).