[2-(2,6-difluoroanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate

C16H10F5NO3 — CID 2504414

IUPAC[2-(2,6-difluoroanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
SMILESO=C(COC(=O)c1cccc(C(F)(F)F)c1)Nc1c(F)cccc1F
InChIInChI=1S/C16H10F5NO3/c17-11-5-2-6-12(18)14(11)22-13(23)8-25-15(24)9-3-1-4-10(7-9)16(19,20)21/h1-7H,8H2,(H,22,23)
InChIKeyVUNYKUAFBWEFCQ-UHFFFAOYSA-N
MW359.25 g/mol
LogP3.78
Rot. Bonds4

About [2-(2,6-difluoroanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate

[2-(2,6-difluoroanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate (PubChem CID 2504414) has the molecular formula C16H10F5NO3 and a molecular weight of 359.25 g/mol. Its IUPAC name is [2-(2,6-difluoroanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-(2,6-difluoroanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
PubChem CID2504414
Molecular FormulaC16H10F5NO3
Molecular Weight359.25 g/mol
Exact Mass359.06
IUPAC Name[2-(2,6-difluoroanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
SMILESO=C(COC(=O)c1cccc(C(F)(F)F)c1)Nc1c(F)cccc1F
InChIInChI=1S/C16H10F5NO3/c17-11-5-2-6-12(18)14(11)22-13(23)8-25-15(24)9-3-1-4-10(7-9)16(19,20)21/h1-7H,8H2,(H,22,23)
InChIKeyVUNYKUAFBWEFCQ-UHFFFAOYSA-N
XLogP3.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2,6-difluoroanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628769
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(trifluoromethyl)benzoate
CID 7860144
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607644
[2-(4-acetylanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504453
[2-(tert-butylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504289
[2-(2,6-difluoroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 2592169
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(trifluoromethyl)benzoate
CID 7506590
[2-(benzhydrylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 4854042
[2-(2,6-difluoroanilino)-2-oxoethyl] 3,5-dimethoxy-4-methylbenzoate
CID 2396240
2-methylprop-2-enyl 3-(trifluoromethyl)benzoate
CID 78789073
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(trifluoromethyl)benzoate
CID 2504258
[2-(2,6-difluoroanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499608

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate?
The IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate (CID 2504414) is [2-(2,6-difluoroanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-(2,6-difluoroanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [2-(2,6-difluoroanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate is O=C(COC(=O)c1cccc(C(F)(F)F)c1)Nc1c(F)cccc1F.
What is the InChIKey of [2-(2,6-difluoroanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate?
The InChIKey is VUNYKUAFBWEFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F5NO3/c17-11-5-2-6-12(18)14(11)22-13(23)8-25-15(24)9-3-1-4-10(7-9)16(19,20)21/h1-7H,8H2,(H,22,23).
What are the key properties of [2-(2,6-difluoroanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate?
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate has a molecular weight of 359.25 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-difluoroanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 2504414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).