ethyl 6-chloro-2-fluoro-3-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)benzoate

C16H17ClF4O3 — CID 58483262

IUPACethyl 6-chloro-2-fluoro-3-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)benzoate
SMILESCCOC(=O)c1c(Cl)ccc(CCC(=O)C(C)(C)C(F)(F)F)c1F
InChIInChI=1S/C16H17ClF4O3/c1-4-24-14(23)12-10(17)7-5-9(13(12)18)6-8-11(22)15(2,3)16(19,20)21/h5,7H,4,6,8H2,1-3H3
InChIKeyJBXQMXAXXBNRRA-UHFFFAOYSA-N
MW368.75 g/mol
LogP4.75
Rot. Bonds6

About ethyl 6-chloro-2-fluoro-3-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)benzoate

ethyl 6-chloro-2-fluoro-3-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)benzoate (PubChem CID 58483262) has the molecular formula C16H17ClF4O3 and a molecular weight of 368.75 g/mol. Its IUPAC name is ethyl 6-chloro-2-fluoro-3-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)benzoate.

Molecular Properties

Compound Nameethyl 6-chloro-2-fluoro-3-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)benzoate
PubChem CID58483262
Molecular FormulaC16H17ClF4O3
Molecular Weight368.75 g/mol
Exact Mass368.08
IUPAC Nameethyl 6-chloro-2-fluoro-3-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)benzoate
SMILESCCOC(=O)c1c(Cl)ccc(CCC(=O)C(C)(C)C(F)(F)F)c1F
InChIInChI=1S/C16H17ClF4O3/c1-4-24-14(23)12-10(17)7-5-9(13(12)18)6-8-11(22)15(2,3)16(19,20)21/h5,7H,4,6,8H2,1-3H3
InChIKeyJBXQMXAXXBNRRA-UHFFFAOYSA-N
XLogP4.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.75
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-2-fluoro-3-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)benzoate?
The IUPAC name of ethyl 6-chloro-2-fluoro-3-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)benzoate (CID 58483262) is ethyl 6-chloro-2-fluoro-3-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)benzoate.
What is the SMILES notation for ethyl 6-chloro-2-fluoro-3-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)benzoate?
The canonical SMILES for ethyl 6-chloro-2-fluoro-3-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)benzoate is CCOC(=O)c1c(Cl)ccc(CCC(=O)C(C)(C)C(F)(F)F)c1F.
What is the InChIKey of ethyl 6-chloro-2-fluoro-3-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)benzoate?
The InChIKey is JBXQMXAXXBNRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF4O3/c1-4-24-14(23)12-10(17)7-5-9(13(12)18)6-8-11(22)15(2,3)16(19,20)21/h5,7H,4,6,8H2,1-3H3.
What are the key properties of ethyl 6-chloro-2-fluoro-3-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)benzoate?
ethyl 6-chloro-2-fluoro-3-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)benzoate has a molecular weight of 368.75 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-2-fluoro-3-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)benzoate is sourced from PubChem (CID 58483262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).