[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-4-fluorobenzoate

C16H11ClF3NO4 — CID 2397872

IUPAC[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-4-fluorobenzoate
SMILESO=C(COC(=O)c1ccc(F)cc1Cl)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C16H11ClF3NO4/c17-13-7-9(18)1-6-12(13)15(23)24-8-14(22)21-10-2-4-11(5-3-10)25-16(19)20/h1-7,16H,8H2,(H,21,22)
InChIKeyWNELLHCPOFGFHL-UHFFFAOYSA-N
MW373.71 g/mol
LogP3.88
Rot. Bonds6

About [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-4-fluorobenzoate

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-4-fluorobenzoate (PubChem CID 2397872) has the molecular formula C16H11ClF3NO4 and a molecular weight of 373.71 g/mol. Its IUPAC name is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-4-fluorobenzoate.

Molecular Properties

Compound Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-4-fluorobenzoate
PubChem CID2397872
Molecular FormulaC16H11ClF3NO4
Molecular Weight373.71 g/mol
Exact Mass373.03
IUPAC Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-4-fluorobenzoate
SMILESO=C(COC(=O)c1ccc(F)cc1Cl)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C16H11ClF3NO4/c17-13-7-9(18)1-6-12(13)15(23)24-8-14(22)21-10-2-4-11(5-3-10)25-16(19)20/h1-7,16H,8H2,(H,21,22)
InChIKeyWNELLHCPOFGFHL-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-(4-methylanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2349809
[2-(4-bromoanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2570281
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502558
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2570088
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2570506
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2353255
[2-(methylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2416966
[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 16528284
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2349879
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 2691735
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2419201
[2-(4-ethylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
CID 7863033

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-4-fluorobenzoate?
The IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-4-fluorobenzoate (CID 2397872) is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-4-fluorobenzoate.
What is the SMILES notation for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-4-fluorobenzoate?
The canonical SMILES for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-4-fluorobenzoate is O=C(COC(=O)c1ccc(F)cc1Cl)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-4-fluorobenzoate?
The InChIKey is WNELLHCPOFGFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3NO4/c17-13-7-9(18)1-6-12(13)15(23)24-8-14(22)21-10-2-4-11(5-3-10)25-16(19)20/h1-7,16H,8H2,(H,21,22).
What are the key properties of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-4-fluorobenzoate?
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-4-fluorobenzoate 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-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-4-fluorobenzoate is sourced from PubChem (CID 2397872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).