[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate

C21H12ClF6NO4 — CID 42975524

IUPAC[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
SMILESO=C(COC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1)Nc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C21H12ClF6NO4/c22-14-6-2-5-13(21(26,27)28)18(14)29-17(30)10-32-19(31)16-8-7-15(33-16)11-3-1-4-12(9-11)20(23,24)25/h1-9H,10H2,(H,29,30)
InChIKeyPDGSIZAZCGLWQJ-UHFFFAOYSA-N
MW491.77 g/mol
LogP6.43
Rot. Bonds5

About [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate

[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate (PubChem CID 42975524) has the molecular formula C21H12ClF6NO4 and a molecular weight of 491.77 g/mol. Its IUPAC name is [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate.

Molecular Properties

Compound Name[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
PubChem CID42975524
Molecular FormulaC21H12ClF6NO4
Molecular Weight491.77 g/mol
Exact Mass491.04
IUPAC Name[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
SMILESO=C(COC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1)Nc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C21H12ClF6NO4/c22-14-6-2-5-13(21(26,27)28)18(14)29-17(30)10-32-19(31)16-8-7-15(33-16)11-3-1-4-12(9-11)20(23,24)25/h1-9H,10H2,(H,29,30)
InChIKeyPDGSIZAZCGLWQJ-UHFFFAOYSA-N
XLogP6.43
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.77
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(cyclopentylamino)-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
CID 2661393
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
CID 7755156
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] naphthalene-2-carboxylate
CID 7698551
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
CID 26918170
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 7668586
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 3659043
N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 26713686
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 40930170
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate
CID 126416799
N-(2-chloro-4,5-dimethoxyphenyl)-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 18225514
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 27062675
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
CID 8942658

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate?
The IUPAC name of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate (CID 42975524) is [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate.
What is the SMILES notation for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate?
The canonical SMILES for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate is O=C(COC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1)Nc1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate?
The InChIKey is PDGSIZAZCGLWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF6NO4/c22-14-6-2-5-13(21(26,27)28)18(14)29-17(30)10-32-19(31)16-8-7-15(33-16)11-3-1-4-12(9-11)20(23,24)25/h1-9H,10H2,(H,29,30).
What are the key properties of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate?
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate has a molecular weight of 491.77 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate is sourced from PubChem (CID 42975524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).