ethyl 3-[4-cyclopentyl-2-(trifluoromethyl)phenyl]propanoate

C17H21F3O2 — CID 70824837

IUPACethyl 3-[4-cyclopentyl-2-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(C2CCCC2)cc1C(F)(F)F
InChIInChI=1S/C17H21F3O2/c1-2-22-16(21)10-9-13-7-8-14(12-5-3-4-6-12)11-15(13)17(18,19)20/h7-8,11-12H,2-6,9-10H2,1H3
InChIKeyDOZLBDYIUAKWSC-UHFFFAOYSA-N
MW314.35 g/mol
LogP4.86
Rot. Bonds5

About ethyl 3-[4-cyclopentyl-2-(trifluoromethyl)phenyl]propanoate

ethyl 3-[4-cyclopentyl-2-(trifluoromethyl)phenyl]propanoate (PubChem CID 70824837) has the molecular formula C17H21F3O2 and a molecular weight of 314.35 g/mol. Its IUPAC name is ethyl 3-[4-cyclopentyl-2-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-cyclopentyl-2-(trifluoromethyl)phenyl]propanoate
PubChem CID70824837
Molecular FormulaC17H21F3O2
Molecular Weight314.35 g/mol
Exact Mass314.15
IUPAC Nameethyl 3-[4-cyclopentyl-2-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(C2CCCC2)cc1C(F)(F)F
InChIInChI=1S/C17H21F3O2/c1-2-22-16(21)10-9-13-7-8-14(12-5-3-4-6-12)11-15(13)17(18,19)20/h7-8,11-12H,2-6,9-10H2,1H3
InChIKeyDOZLBDYIUAKWSC-UHFFFAOYSA-N
XLogP4.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-cyclopentyl-2-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl 3-[4-cyclopentyl-2-(trifluoromethyl)phenyl]propanoate (CID 70824837) is ethyl 3-[4-cyclopentyl-2-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-cyclopentyl-2-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-cyclopentyl-2-(trifluoromethyl)phenyl]propanoate is CCOC(=O)CCc1ccc(C2CCCC2)cc1C(F)(F)F.
What is the InChIKey of ethyl 3-[4-cyclopentyl-2-(trifluoromethyl)phenyl]propanoate?
The InChIKey is DOZLBDYIUAKWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O2/c1-2-22-16(21)10-9-13-7-8-14(12-5-3-4-6-12)11-15(13)17(18,19)20/h7-8,11-12H,2-6,9-10H2,1H3.
What are the key properties of ethyl 3-[4-cyclopentyl-2-(trifluoromethyl)phenyl]propanoate?
ethyl 3-[4-cyclopentyl-2-(trifluoromethyl)phenyl]propanoate has a molecular weight of 314.35 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-cyclopentyl-2-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 70824837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).