[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate

C16H11ClF3NO4 — CID 2691735

IUPAC[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
SMILESO=C(COC(=O)c1ccccc1OC(F)F)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H11ClF3NO4/c17-11-7-9(5-6-12(11)18)21-14(22)8-24-15(23)10-3-1-2-4-13(10)25-16(19)20/h1-7,16H,8H2,(H,21,22)
InChIKeyIMMGJZPEKRIUAH-UHFFFAOYSA-N
MW373.71 g/mol
LogP3.88
Rot. Bonds6

About [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate (PubChem CID 2691735) has the molecular formula C16H11ClF3NO4 and a molecular weight of 373.71 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
PubChem CID2691735
Molecular FormulaC16H11ClF3NO4
Molecular Weight373.71 g/mol
Exact Mass373.03
IUPAC Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
SMILESO=C(COC(=O)c1ccccc1OC(F)F)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H11ClF3NO4/c17-11-7-9(5-6-12(11)18)21-14(22)8-24-15(23)10-3-1-2-4-13(10)25-16(19)20/h1-7,16H,8H2,(H,21,22)
InChIKeyIMMGJZPEKRIUAH-UHFFFAOYSA-N
XLogP3.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.71
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate
CID 55326292
[2-(3-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 2691652
[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 16528284
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 2542838
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 7609685
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-anilinobenzoate
CID 7857721
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] benzoate
CID 2350542
[2-(4-ethoxyanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 2691792
[2-oxo-2-(phenylcarbamoylamino)ethyl] 2-(difluoromethoxy)benzoate
CID 8539985
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 2691757
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149287
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] anthracene-9-carboxylate
CID 7786622

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate (CID 2691735) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate is O=C(COC(=O)c1ccccc1OC(F)F)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate?
The InChIKey is IMMGJZPEKRIUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3NO4/c17-11-7-9(5-6-12(11)18)21-14(22)8-24-15(23)10-3-1-2-4-13(10)25-16(19)20/h1-7,16H,8H2,(H,21,22).
What are the key properties of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate?
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate has a molecular weight of 373.71 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate is sourced from PubChem (CID 2691735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).