ethyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate

C15H17F3O3 — CID 24727520

IUPACethyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate
SMILESCCOC(=O)CCCCC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H17F3O3/c1-2-21-14(20)6-4-3-5-13(19)11-7-9-12(10-8-11)15(16,17)18/h7-10H,2-6H2,1H3
InChIKeyJGOWXRIHZIGXBC-UHFFFAOYSA-N
MW302.29 g/mol
LogP4.01
Rot. Bonds7

About ethyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate

ethyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate (PubChem CID 24727520) has the molecular formula C15H17F3O3 and a molecular weight of 302.29 g/mol. Its IUPAC name is ethyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate.

Molecular Properties

Compound Nameethyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate
PubChem CID24727520
Molecular FormulaC15H17F3O3
Molecular Weight302.29 g/mol
Exact Mass302.11
IUPAC Nameethyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate
SMILESCCOC(=O)CCCCC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H17F3O3/c1-2-21-14(20)6-4-3-5-13(19)11-7-9-12(10-8-11)15(16,17)18/h7-10H,2-6H2,1H3
InChIKeyJGOWXRIHZIGXBC-UHFFFAOYSA-N
XLogP4.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate
CID 146008143
1-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 11459571
ethyl 7-(4-methylphenyl)-7-oxoheptanoate
CID 24727327
ethyl 6-[4-(trifluoromethyl)phenyl]hexanoate
CID 11737774
ethyl 5-[2,4-bis(trifluoromethyl)phenyl]-5-oxopentanoate
CID 146008654
7-hydroxy-1-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 66784650
ethyl 5-(4-ethoxyphenyl)-5-oxopentanoate
CID 24727563
ethyl 5-oxo-5-[4-[[(2R)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]phenyl]pentanoate
CID 161007883
1-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]hexan-1-one
CID 129088557
ethyl 5-oxo-5-(4-phenylphenyl)pentanoate
CID 15728866
ethyl 5-[4-(chloromethyl)phenyl]-5-oxopentanoate
CID 157064141
ethyl 7-oxo-7-(4-propan-2-yloxyphenyl)heptanoate
CID 24727573

Frequently Asked Questions

What is the IUPAC name of ethyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate?
The IUPAC name of ethyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate (CID 24727520) is ethyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate.
What is the SMILES notation for ethyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate?
The canonical SMILES for ethyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate is CCOC(=O)CCCCC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate?
The InChIKey is JGOWXRIHZIGXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O3/c1-2-21-14(20)6-4-3-5-13(19)11-7-9-12(10-8-11)15(16,17)18/h7-10H,2-6H2,1H3.
What are the key properties of ethyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate?
ethyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate has a molecular weight of 302.29 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate is sourced from PubChem (CID 24727520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).