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

C14H15F3O3 — CID 146008143

IUPACmethyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate
SMILESCOC(=O)CCCCC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H15F3O3/c1-20-13(19)5-3-2-4-12(18)10-6-8-11(9-7-10)14(15,16)17/h6-9H,2-5H2,1H3
InChIKeyXAAUUBOWEWXEMQ-UHFFFAOYSA-N
MW288.26 g/mol
LogP3.62
Rot. Bonds6

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

methyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate (PubChem CID 146008143) has the molecular formula C14H15F3O3 and a molecular weight of 288.26 g/mol. Its IUPAC name is methyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate.

Molecular Properties

Compound Namemethyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate
PubChem CID146008143
Molecular FormulaC14H15F3O3
Molecular Weight288.26 g/mol
Exact Mass288.10
IUPAC Namemethyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate
SMILESCOC(=O)CCCCC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H15F3O3/c1-20-13(19)5-3-2-4-12(18)10-6-8-11(9-7-10)14(15,16)17/h6-9H,2-5H2,1H3
InChIKeyXAAUUBOWEWXEMQ-UHFFFAOYSA-N
XLogP3.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 53.62
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

ethyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate
CID 24727520
1-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 11459571
7-hydroxy-1-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 66784650
methyl 9-oxo-9-[4-(trifluoromethyl)anilino]nonanoate
CID 2741082
methyl 5-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxopentanoate
CID 146009587
methyl 4-[N-methyl-4-(trifluoromethyl)anilino]butanoate
CID 62650602
methyl 5-[4-fluoro-3-(trifluoromethyl)phenyl]-5-oxopentanoate
CID 146008716
1-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]hexan-1-one
CID 129088557
(Z)-7-bromo-1-[4-(trifluoromethyl)phenyl]hept-5-en-1-one
CID 10735493
1-phenyl-5-[4-(trifluoromethyl)anilino]pentan-1-one
CID 177394657
4-oxo-4-[4-(trifluoromethyl)phenyl]butanamide
CID 142703913
methyl 5-(4-ethylsulfonylphenyl)-5-oxopentanoate
CID 82550644

Frequently Asked Questions

What is the IUPAC name of methyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate?
The IUPAC name of methyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate (CID 146008143) is methyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate.
What is the SMILES notation for methyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate?
The canonical SMILES for methyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate is COC(=O)CCCCC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate?
The InChIKey is XAAUUBOWEWXEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O3/c1-20-13(19)5-3-2-4-12(18)10-6-8-11(9-7-10)14(15,16)17/h6-9H,2-5H2,1H3.
What are the key properties of methyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate?
methyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate has a molecular weight of 288.26 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate is sourced from PubChem (CID 146008143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).