[2-(3-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate

C16H12F3NO4 — CID 2691652

IUPAC[2-(3-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
SMILESO=C(COC(=O)c1ccccc1OC(F)F)Nc1cccc(F)c1
InChIInChI=1S/C16H12F3NO4/c17-10-4-3-5-11(8-10)20-14(21)9-23-15(22)12-6-1-2-7-13(12)24-16(18)19/h1-8,16H,9H2,(H,20,21)
InChIKeyYYGVBWXRFGMNGR-UHFFFAOYSA-N
MW339.27 g/mol
LogP3.22
Rot. Bonds6

About [2-(3-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate

[2-(3-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate (PubChem CID 2691652) has the molecular formula C16H12F3NO4 and a molecular weight of 339.27 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
PubChem CID2691652
Molecular FormulaC16H12F3NO4
Molecular Weight339.27 g/mol
Exact Mass339.07
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
SMILESO=C(COC(=O)c1ccccc1OC(F)F)Nc1cccc(F)c1
InChIInChI=1S/C16H12F3NO4/c17-10-4-3-5-11(8-10)20-14(21)9-23-15(22)12-6-1-2-7-13(12)24-16(18)19/h1-8,16H,9H2,(H,20,21)
InChIKeyYYGVBWXRFGMNGR-UHFFFAOYSA-N
XLogP3.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 2691735
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 7609685
[2-oxo-2-(phenylcarbamoylamino)ethyl] 2-(difluoromethoxy)benzoate
CID 8539985
[2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 29142837
2-(difluoromethoxy)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbenzamide
CID 42056084
[2-(4-ethoxyanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 2691792
[2-(3-fluoroanilino)-2-oxoethyl] 2,6-difluorobenzoate
CID 2515125
[2-(4-fluoroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 5069539
[2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 42104493
[2-(3-fluoroanilino)-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 7752549
[2-(2-methylpropylamino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 55327251
[2-(3-chloroanilino)-2-oxoethyl] 2,5-difluorobenzoate
CID 46925028

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate (CID 2691652) is [2-(3-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate is O=C(COC(=O)c1ccccc1OC(F)F)Nc1cccc(F)c1.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate?
The InChIKey is YYGVBWXRFGMNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO4/c17-10-4-3-5-11(8-10)20-14(21)9-23-15(22)12-6-1-2-7-13(12)24-16(18)19/h1-8,16H,9H2,(H,20,21).
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate?
[2-(3-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate has a molecular weight of 339.27 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate is sourced from PubChem (CID 2691652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).