ethyl 5-[4-cyclobutyl-3-(trifluoromethyl)phenyl]pentanoate

C18H23F3O2 — CID 158160937

IUPACethyl 5-[4-cyclobutyl-3-(trifluoromethyl)phenyl]pentanoate
SMILESCCOC(=O)CCCCc1ccc(C2CCC2)c(C(F)(F)F)c1
InChIInChI=1S/C18H23F3O2/c1-2-23-17(22)9-4-3-6-13-10-11-15(14-7-5-8-14)16(12-13)18(19,20)21/h10-12,14H,2-9H2,1H3
InChIKeyFWGMOFAFGRFQLZ-UHFFFAOYSA-N
MW328.37 g/mol
LogP5.25
Rot. Bonds7

About ethyl 5-[4-cyclobutyl-3-(trifluoromethyl)phenyl]pentanoate

ethyl 5-[4-cyclobutyl-3-(trifluoromethyl)phenyl]pentanoate (PubChem CID 158160937) has the molecular formula C18H23F3O2 and a molecular weight of 328.37 g/mol. Its IUPAC name is ethyl 5-[4-cyclobutyl-3-(trifluoromethyl)phenyl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[4-cyclobutyl-3-(trifluoromethyl)phenyl]pentanoate
PubChem CID158160937
Molecular FormulaC18H23F3O2
Molecular Weight328.37 g/mol
Exact Mass328.17
IUPAC Nameethyl 5-[4-cyclobutyl-3-(trifluoromethyl)phenyl]pentanoate
SMILESCCOC(=O)CCCCc1ccc(C2CCC2)c(C(F)(F)F)c1
InChIInChI=1S/C18H23F3O2/c1-2-23-17(22)9-4-3-6-13-10-11-15(14-7-5-8-14)16(12-13)18(19,20)21/h10-12,14H,2-9H2,1H3
InChIKeyFWGMOFAFGRFQLZ-UHFFFAOYSA-N
XLogP5.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.37
LogP ≤ 55.25
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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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-cyclobutyl-3-(trifluoromethyl)phenyl]pentanoate?
The IUPAC name of ethyl 5-[4-cyclobutyl-3-(trifluoromethyl)phenyl]pentanoate (CID 158160937) is ethyl 5-[4-cyclobutyl-3-(trifluoromethyl)phenyl]pentanoate.
What is the SMILES notation for ethyl 5-[4-cyclobutyl-3-(trifluoromethyl)phenyl]pentanoate?
The canonical SMILES for ethyl 5-[4-cyclobutyl-3-(trifluoromethyl)phenyl]pentanoate is CCOC(=O)CCCCc1ccc(C2CCC2)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 5-[4-cyclobutyl-3-(trifluoromethyl)phenyl]pentanoate?
The InChIKey is FWGMOFAFGRFQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3O2/c1-2-23-17(22)9-4-3-6-13-10-11-15(14-7-5-8-14)16(12-13)18(19,20)21/h10-12,14H,2-9H2,1H3.
What are the key properties of ethyl 5-[4-cyclobutyl-3-(trifluoromethyl)phenyl]pentanoate?
ethyl 5-[4-cyclobutyl-3-(trifluoromethyl)phenyl]pentanoate has a molecular weight of 328.37 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-cyclobutyl-3-(trifluoromethyl)phenyl]pentanoate is sourced from PubChem (CID 158160937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).