[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate

C17H14F3NO3 — CID 46617045

IUPAC[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate
SMILESCc1ccc(NC(=O)C(C)OC(=O)c2ccc(F)c(F)c2)cc1F
InChIInChI=1S/C17H14F3NO3/c1-9-3-5-12(8-14(9)19)21-16(22)10(2)24-17(23)11-4-6-13(18)15(20)7-11/h3-8,10H,1-2H3,(H,21,22)
InChIKeyWANQFLVDMUPYQV-UHFFFAOYSA-N
MW337.30 g/mol
LogP3.60
Rot. Bonds4

About [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate

[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate (PubChem CID 46617045) has the molecular formula C17H14F3NO3 and a molecular weight of 337.30 g/mol. Its IUPAC name is [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate.

Molecular Properties

Compound Name[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate
PubChem CID46617045
Molecular FormulaC17H14F3NO3
Molecular Weight337.30 g/mol
Exact Mass337.09
IUPAC Name[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate
SMILESCc1ccc(NC(=O)C(C)OC(=O)c2ccc(F)c(F)c2)cc1F
InChIInChI=1S/C17H14F3NO3/c1-9-3-5-12(8-14(9)19)21-16(22)10(2)24-17(23)11-4-6-13(18)15(20)7-11/h3-8,10H,1-2H3,(H,21,22)
InChIKeyWANQFLVDMUPYQV-UHFFFAOYSA-N
XLogP3.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-fluoro-4-methylbenzoate
CID 9386793
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
CID 8728433
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-fluoro-4-methylbenzoate
CID 9386558
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 9382801
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8625467
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8570517
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 9386933
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9306412
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 27981740
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549791
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998646
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 55375835

Frequently Asked Questions

What is the IUPAC name of [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate?
The IUPAC name of [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate (CID 46617045) is [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate.
What is the SMILES notation for [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate?
The canonical SMILES for [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate is Cc1ccc(NC(=O)C(C)OC(=O)c2ccc(F)c(F)c2)cc1F.
What is the InChIKey of [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate?
The InChIKey is WANQFLVDMUPYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO3/c1-9-3-5-12(8-14(9)19)21-16(22)10(2)24-17(23)11-4-6-13(18)15(20)7-11/h3-8,10H,1-2H3,(H,21,22).
What are the key properties of [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate?
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate has a molecular weight of 337.30 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate is sourced from PubChem (CID 46617045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).