[2-(4-chlorophenyl)-2-oxoethyl] 2,6-bis(trifluoromethyl)benzoate

C17H9ClF6O3 — CID 587277

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 2,6-bis(trifluoromethyl)benzoate
SMILESO=C(COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C17H9ClF6O3/c18-10-6-4-9(5-7-10)13(25)8-27-15(26)14-11(16(19,20)21)2-1-3-12(14)17(22,23)24/h1-7H,8H2
InChIKeyDYYHLUTYGWBEDN-UHFFFAOYSA-N
MW410.70 g/mol
LogP5.42
Rot. Bonds4

About [2-(4-chlorophenyl)-2-oxoethyl] 2,6-bis(trifluoromethyl)benzoate

[2-(4-chlorophenyl)-2-oxoethyl] 2,6-bis(trifluoromethyl)benzoate (PubChem CID 587277) has the molecular formula C17H9ClF6O3 and a molecular weight of 410.70 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 2,6-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 2,6-bis(trifluoromethyl)benzoate
PubChem CID587277
Molecular FormulaC17H9ClF6O3
Molecular Weight410.70 g/mol
Exact Mass410.01
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 2,6-bis(trifluoromethyl)benzoate
SMILESO=C(COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C17H9ClF6O3/c18-10-6-4-9(5-7-10)13(25)8-27-15(26)14-11(16(19,20)21)2-1-3-12(14)17(22,23)24/h1-7H,8H2
InChIKeyDYYHLUTYGWBEDN-UHFFFAOYSA-N
XLogP5.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.70
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2,6-bis(trifluoromethyl)benzoate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2,6-bis(trifluoromethyl)benzoate (CID 587277) is [2-(4-chlorophenyl)-2-oxoethyl] 2,6-bis(trifluoromethyl)benzoate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 2,6-bis(trifluoromethyl)benzoate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 2,6-bis(trifluoromethyl)benzoate is O=C(COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 2,6-bis(trifluoromethyl)benzoate?
The InChIKey is DYYHLUTYGWBEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF6O3/c18-10-6-4-9(5-7-10)13(25)8-27-15(26)14-11(16(19,20)21)2-1-3-12(14)17(22,23)24/h1-7H,8H2.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 2,6-bis(trifluoromethyl)benzoate?
[2-(4-chlorophenyl)-2-oxoethyl] 2,6-bis(trifluoromethyl)benzoate has a molecular weight of 410.70 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 2,6-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 587277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).