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

C15H19F3O2 — CID 11737774

IUPACethyl 6-[4-(trifluoromethyl)phenyl]hexanoate
SMILESCCOC(=O)CCCCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H19F3O2/c1-2-20-14(19)7-5-3-4-6-12-8-10-13(11-9-12)15(16,17)18/h8-11H,2-7H2,1H3
InChIKeyPGDLKJAGUJSMRY-UHFFFAOYSA-N
MW288.31 g/mol
LogP4.37
Rot. Bonds7

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

ethyl 6-[4-(trifluoromethyl)phenyl]hexanoate (PubChem CID 11737774) has the molecular formula C15H19F3O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is ethyl 6-[4-(trifluoromethyl)phenyl]hexanoate.

Molecular Properties

Compound Nameethyl 6-[4-(trifluoromethyl)phenyl]hexanoate
PubChem CID11737774
Molecular FormulaC15H19F3O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Nameethyl 6-[4-(trifluoromethyl)phenyl]hexanoate
SMILESCCOC(=O)CCCCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H19F3O2/c1-2-20-14(19)7-5-3-4-6-12-8-10-13(11-9-12)15(16,17)18/h8-11H,2-7H2,1H3
InChIKeyPGDLKJAGUJSMRY-UHFFFAOYSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(trifluoromethyl)phenyl]hexanamide
CID 66848410
ethyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate
CID 24727520
ethyl 13-(4-bromophenyl)tridecanoate
CID 134946562
5-[4-(trifluoromethyl)phenyl]pentanamide
CID 162568096
ethyl 10-(4-methoxyphenyl)decanoate
CID 134946560
ethyl 4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]butanoate
CID 134008850
ethyl 6-[4-(methylsulfanylmethyl)phenyl]hexanoate
CID 143472880
ethyl 5-[4-(2-cyclopropylethyl)phenyl]pentanoate
CID 162013129
ethyl 4-(4-methylphenyl)butanoate
CID 10013221
ethyl 4-(4-hydroxyphenyl)butanoate
CID 11333255
tert-butyl 4-(5-ethoxy-5-oxopentyl)benzoate
CID 14774610
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(trifluoromethyl)phenyl]hexanoate?
The IUPAC name of ethyl 6-[4-(trifluoromethyl)phenyl]hexanoate (CID 11737774) is ethyl 6-[4-(trifluoromethyl)phenyl]hexanoate.
What is the SMILES notation for ethyl 6-[4-(trifluoromethyl)phenyl]hexanoate?
The canonical SMILES for ethyl 6-[4-(trifluoromethyl)phenyl]hexanoate is CCOC(=O)CCCCCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 6-[4-(trifluoromethyl)phenyl]hexanoate?
The InChIKey is PGDLKJAGUJSMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3O2/c1-2-20-14(19)7-5-3-4-6-12-8-10-13(11-9-12)15(16,17)18/h8-11H,2-7H2,1H3.
What are the key properties of ethyl 6-[4-(trifluoromethyl)phenyl]hexanoate?
ethyl 6-[4-(trifluoromethyl)phenyl]hexanoate has a molecular weight of 288.31 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(trifluoromethyl)phenyl]hexanoate is sourced from PubChem (CID 11737774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).