ethyl 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclohexyl]propanoate

C17H22F3NO3 — CID 121318815

IUPACethyl 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclohexyl]propanoate
SMILESCCOC(=O)C(C)C1CCC(Oc2ccnc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H22F3NO3/c1-3-23-16(22)11(2)12-4-6-13(7-5-12)24-14-8-9-21-15(10-14)17(18,19)20/h8-13H,3-7H2,1-2H3
InChIKeyGJTJRCFJOHNRHQ-UHFFFAOYSA-N
MW345.36 g/mol
LogP4.24
Rot. Bonds5

About ethyl 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclohexyl]propanoate

ethyl 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclohexyl]propanoate (PubChem CID 121318815) has the molecular formula C17H22F3NO3 and a molecular weight of 345.36 g/mol. Its IUPAC name is ethyl 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclohexyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclohexyl]propanoate
PubChem CID121318815
Molecular FormulaC17H22F3NO3
Molecular Weight345.36 g/mol
Exact Mass345.16
IUPAC Nameethyl 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclohexyl]propanoate
SMILESCCOC(=O)C(C)C1CCC(Oc2ccnc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H22F3NO3/c1-3-23-16(22)11(2)12-4-6-13(7-5-12)24-14-8-9-21-15(10-14)17(18,19)20/h8-13H,3-7H2,1-2H3
InChIKeyGJTJRCFJOHNRHQ-UHFFFAOYSA-N
XLogP4.24
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclohexyl]propanoate?
The IUPAC name of ethyl 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclohexyl]propanoate (CID 121318815) is ethyl 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclohexyl]propanoate.
What is the SMILES notation for ethyl 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclohexyl]propanoate?
The canonical SMILES for ethyl 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclohexyl]propanoate is CCOC(=O)C(C)C1CCC(Oc2ccnc(C(F)(F)F)c2)CC1.
What is the InChIKey of ethyl 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclohexyl]propanoate?
The InChIKey is GJTJRCFJOHNRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO3/c1-3-23-16(22)11(2)12-4-6-13(7-5-12)24-14-8-9-21-15(10-14)17(18,19)20/h8-13H,3-7H2,1-2H3.
What are the key properties of ethyl 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclohexyl]propanoate?
ethyl 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclohexyl]propanoate has a molecular weight of 345.36 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclohexyl]propanoate is sourced from PubChem (CID 121318815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).