[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate

C16H11F4NO4 — CID 2512889

IUPAC[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate
SMILESO=C(COC(=O)c1cccc(OC(F)F)c1)Nc1ccc(F)cc1F
InChIInChI=1S/C16H11F4NO4/c17-10-4-5-13(12(18)7-10)21-14(22)8-24-15(23)9-2-1-3-11(6-9)25-16(19)20/h1-7,16H,8H2,(H,21,22)
InChIKeyCPRSAWCYOHITQP-UHFFFAOYSA-N
MW357.26 g/mol
LogP3.36
Rot. Bonds6

About [2-(2,4-difluoroanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate

[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate (PubChem CID 2512889) has the molecular formula C16H11F4NO4 and a molecular weight of 357.26 g/mol. Its IUPAC name is [2-(2,4-difluoroanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate
PubChem CID2512889
Molecular FormulaC16H11F4NO4
Molecular Weight357.26 g/mol
Exact Mass357.06
IUPAC Name[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate
SMILESO=C(COC(=O)c1cccc(OC(F)F)c1)Nc1ccc(F)cc1F
InChIInChI=1S/C16H11F4NO4/c17-10-4-5-13(12(18)7-10)21-14(22)8-24-15(23)9-2-1-3-11(6-9)25-16(19)20/h1-7,16H,8H2,(H,21,22)
InChIKeyCPRSAWCYOHITQP-UHFFFAOYSA-N
XLogP3.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.26
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,4-difluoroanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 2607054
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528831
methyl 2-[[2-[3-(difluoromethoxy)benzoyl]oxyacetyl]amino]benzoate
CID 2512926
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 2512730
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 2512945
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methoxybenzoate
CID 7985943
[2-(3-methylanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 2512864
[2-(2,4-difluoroanilino)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133651
[2-(tert-butylamino)-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 2693137
[2-(2,4-difluoroanilino)-2-oxoethyl] 4-ethoxybenzoate
CID 2356763
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 7985319
3-O-[2-(2,5-difluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860645

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate?
The IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate (CID 2512889) is [2-(2,4-difluoroanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate.
What is the SMILES notation for [2-(2,4-difluoroanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate?
The canonical SMILES for [2-(2,4-difluoroanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate is O=C(COC(=O)c1cccc(OC(F)F)c1)Nc1ccc(F)cc1F.
What is the InChIKey of [2-(2,4-difluoroanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate?
The InChIKey is CPRSAWCYOHITQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F4NO4/c17-10-4-5-13(12(18)7-10)21-14(22)8-24-15(23)9-2-1-3-11(6-9)25-16(19)20/h1-7,16H,8H2,(H,21,22).
What are the key properties of [2-(2,4-difluoroanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate?
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate has a molecular weight of 357.26 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluoroanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate is sourced from PubChem (CID 2512889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).