[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C14H11ClF3NO5 — CID 7825624

IUPAC[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(COC(=O)C1=COCCO1)Nc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C14H11ClF3NO5/c15-9-3-1-2-8(14(16,17)18)12(9)19-11(20)7-24-13(21)10-6-22-4-5-23-10/h1-3,6H,4-5,7H2,(H,19,20)
InChIKeyIECZVVITCZXOET-UHFFFAOYSA-N
MW365.69 g/mol
LogP2.73
Rot. Bonds4

About [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 7825624) has the molecular formula C14H11ClF3NO5 and a molecular weight of 365.69 g/mol. Its IUPAC name is [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID7825624
Molecular FormulaC14H11ClF3NO5
Molecular Weight365.69 g/mol
Exact Mass365.03
IUPAC Name[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(COC(=O)C1=COCCO1)Nc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C14H11ClF3NO5/c15-9-3-1-2-8(14(16,17)18)12(9)19-11(20)7-24-13(21)10-6-22-4-5-23-10/h1-3,6H,4-5,7H2,(H,19,20)
InChIKeyIECZVVITCZXOET-UHFFFAOYSA-N
XLogP2.73
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.69
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 7825624) is [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is O=C(COC(=O)C1=COCCO1)Nc1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is IECZVVITCZXOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3NO5/c15-9-3-1-2-8(14(16,17)18)12(9)19-11(20)7-24-13(21)10-6-22-4-5-23-10/h1-3,6H,4-5,7H2,(H,19,20).
What are the key properties of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 365.69 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 7825624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).