[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 2-chloro-4,5-difluorobenzoate

C17H11ClF5NO4 — CID 55365077

IUPAC[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 2-chloro-4,5-difluorobenzoate
SMILESCC(OC(=O)c1cc(F)c(F)cc1Cl)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H11ClF5NO4/c1-8(27-16(26)11-6-13(19)14(20)7-12(11)18)15(25)24-9-2-4-10(5-3-9)28-17(21,22)23/h2-8H,1H3,(H,24,25)
InChIKeyYYTDGOIRPSKFME-UHFFFAOYSA-N
MW423.72 g/mol
LogP4.70
Rot. Bonds5

About [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 2-chloro-4,5-difluorobenzoate

[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 2-chloro-4,5-difluorobenzoate (PubChem CID 55365077) has the molecular formula C17H11ClF5NO4 and a molecular weight of 423.72 g/mol. Its IUPAC name is [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 2-chloro-4,5-difluorobenzoate
PubChem CID55365077
Molecular FormulaC17H11ClF5NO4
Molecular Weight423.72 g/mol
Exact Mass423.03
IUPAC Name[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 2-chloro-4,5-difluorobenzoate
SMILESCC(OC(=O)c1cc(F)c(F)cc1Cl)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H11ClF5NO4/c1-8(27-16(26)11-6-13(19)14(20)7-12(11)18)15(25)24-9-2-4-10(5-3-9)28-17(21,22)23/h2-8H,1H3,(H,24,25)
InChIKeyYYTDGOIRPSKFME-UHFFFAOYSA-N
XLogP4.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.72
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 2565873
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 2565729
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8649381
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8651251
[(2S)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-fluoro-4-methylbenzoate
CID 9386793
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7862951
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,4-dichlorobenzoate
CID 7873087
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 8764079
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 16528271
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2,5-dichlorobenzoate
CID 55417484
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8620465
(2S)-2-chloro-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 2304863

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 2-chloro-4,5-difluorobenzoate?
The IUPAC name of [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 2-chloro-4,5-difluorobenzoate (CID 55365077) is [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 2-chloro-4,5-difluorobenzoate is CC(OC(=O)c1cc(F)c(F)cc1Cl)C(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 2-chloro-4,5-difluorobenzoate?
The InChIKey is YYTDGOIRPSKFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF5NO4/c1-8(27-16(26)11-6-13(19)14(20)7-12(11)18)15(25)24-9-2-4-10(5-3-9)28-17(21,22)23/h2-8H,1H3,(H,24,25).
What are the key properties of [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 2-chloro-4,5-difluorobenzoate?
[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 2-chloro-4,5-difluorobenzoate has a molecular weight of 423.72 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 2-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 55365077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).