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

C17H14F3NO4 — CID 7568137

IUPAC[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(F)c(F)c2F)c(O)c1
InChIInChI=1S/C17H14F3NO4/c1-8-3-4-10(13(22)7-8)17(24)25-9(2)16(23)21-12-6-5-11(18)14(19)15(12)20/h3-7,9,22H,1-2H3,(H,21,23)/t9-/m1/s1
InChIKeyCNLKYZSAQUMBPR-SECBINFHSA-N
MW353.30 g/mol
LogP3.30
Rot. Bonds4

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

[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxy-4-methylbenzoate (PubChem CID 7568137) has the molecular formula C17H14F3NO4 and a molecular weight of 353.30 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxy-4-methylbenzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxy-4-methylbenzoate
PubChem CID7568137
Molecular FormulaC17H14F3NO4
Molecular Weight353.30 g/mol
Exact Mass353.09
IUPAC Name[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(F)c(F)c2F)c(O)c1
InChIInChI=1S/C17H14F3NO4/c1-8-3-4-10(13(22)7-8)17(24)25-9(2)16(23)21-12-6-5-11(18)14(19)15(12)20/h3-7,9,22H,1-2H3,(H,21,23)/t9-/m1/s1
InChIKeyCNLKYZSAQUMBPR-SECBINFHSA-N
XLogP3.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549529
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549258
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxybenzoate
CID 7484915
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568149
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549791
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7567606
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2,4-dimethylbenzoate
CID 6915116
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958767
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxy-3-methylbenzoate
CID 16530388
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7887840
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxy-3-methylbenzoate
CID 7840536
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664574

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxy-4-methylbenzoate?
The IUPAC name of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxy-4-methylbenzoate (CID 7568137) is [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxy-4-methylbenzoate.
What is the SMILES notation for [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxy-4-methylbenzoate?
The canonical SMILES for [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxy-4-methylbenzoate is Cc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(F)c(F)c2F)c(O)c1.
What is the InChIKey of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxy-4-methylbenzoate?
The InChIKey is CNLKYZSAQUMBPR-SECBINFHSA-N. The full InChI is InChI=1S/C17H14F3NO4/c1-8-3-4-10(13(22)7-8)17(24)25-9(2)16(23)21-12-6-5-11(18)14(19)15(12)20/h3-7,9,22H,1-2H3,(H,21,23)/t9-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxy-4-methylbenzoate?
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxy-4-methylbenzoate has a molecular weight of 353.30 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 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] 2-hydroxy-4-methylbenzoate is sourced from PubChem (CID 7568137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).