[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(difluoromethoxy)benzoate

C17H12F5NO4 — CID 7234289

IUPAC[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(difluoromethoxy)benzoate
SMILESC[C@H](OC(=O)c1ccc(OC(F)F)cc1)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C17H12F5NO4/c1-8(15(24)23-12-7-6-11(18)13(19)14(12)20)26-16(25)9-2-4-10(5-3-9)27-17(21)22/h2-8,17H,1H3,(H,23,24)/t8-/m0/s1
InChIKeyXWXBWUTYNREYBN-QMMMGPOBSA-N
MW389.28 g/mol
LogP3.89
Rot. Bonds6

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

[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(difluoromethoxy)benzoate (PubChem CID 7234289) has the molecular formula C17H12F5NO4 and a molecular weight of 389.28 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(difluoromethoxy)benzoate
PubChem CID7234289
Molecular FormulaC17H12F5NO4
Molecular Weight389.28 g/mol
Exact Mass389.07
IUPAC Name[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(difluoromethoxy)benzoate
SMILESC[C@H](OC(=O)c1ccc(OC(F)F)cc1)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C17H12F5NO4/c1-8(15(24)23-12-7-6-11(18)13(19)14(12)20)26-16(25)9-2-4-10(5-3-9)27-17(21)22/h2-8,17H,1H3,(H,23,24)/t8-/m0/s1
InChIKeyXWXBWUTYNREYBN-QMMMGPOBSA-N
XLogP3.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 53.89
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-O-methyl 4-O-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] benzene-1,4-dicarboxylate
CID 7296578
methyl 4-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]oxybenzoate
CID 7965434
[(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-propoxybenzoate
CID 7211777
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(dimethylamino)benzoate
CID 8534193
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-formylbenzoate
CID 7966512
[(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] 2-(difluoromethoxy)benzoate
CID 7609608
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-methoxyphenoxy)propanoate
CID 46519596
(2S)-2-(4-benzoylphenoxy)-N-(2,3,4-trifluorophenyl)propanamide
CID 7717807
[(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] 4-(difluoromethoxy)benzoate?
The IUPAC name of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(difluoromethoxy)benzoate (CID 7234289) is [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(difluoromethoxy)benzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(difluoromethoxy)benzoate?
The canonical SMILES for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(difluoromethoxy)benzoate is C[C@H](OC(=O)c1ccc(OC(F)F)cc1)C(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(difluoromethoxy)benzoate?
The InChIKey is XWXBWUTYNREYBN-QMMMGPOBSA-N. The full InChI is InChI=1S/C17H12F5NO4/c1-8(15(24)23-12-7-6-11(18)13(19)14(12)20)26-16(25)9-2-4-10(5-3-9)27-17(21)22/h2-8,17H,1H3,(H,23,24)/t8-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(difluoromethoxy)benzoate?
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(difluoromethoxy)benzoate has a molecular weight of 389.28 g/mol, XLogP of 3.89, 6 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] 4-(difluoromethoxy)benzoate is sourced from PubChem (CID 7234289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).