ethyl 2-[1-pyrrolidin-1-yl-3-(trifluoromethyl)cyclohexyl]acetate

C15H24F3NO2 — CID 64759874

IUPACethyl 2-[1-pyrrolidin-1-yl-3-(trifluoromethyl)cyclohexyl]acetate
SMILESCCOC(=O)CC1(N2CCCC2)CCCC(C(F)(F)F)C1
InChIInChI=1S/C15H24F3NO2/c1-2-21-13(20)11-14(19-8-3-4-9-19)7-5-6-12(10-14)15(16,17)18/h12H,2-11H2,1H3
InChIKeyHOFUTCMTTSTFHY-UHFFFAOYSA-N
MW307.36 g/mol
LogP3.53
Rot. Bonds4

About ethyl 2-[1-pyrrolidin-1-yl-3-(trifluoromethyl)cyclohexyl]acetate

ethyl 2-[1-pyrrolidin-1-yl-3-(trifluoromethyl)cyclohexyl]acetate (PubChem CID 64759874) has the molecular formula C15H24F3NO2 and a molecular weight of 307.36 g/mol. Its IUPAC name is ethyl 2-[1-pyrrolidin-1-yl-3-(trifluoromethyl)cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-pyrrolidin-1-yl-3-(trifluoromethyl)cyclohexyl]acetate
PubChem CID64759874
Molecular FormulaC15H24F3NO2
Molecular Weight307.36 g/mol
Exact Mass307.18
IUPAC Nameethyl 2-[1-pyrrolidin-1-yl-3-(trifluoromethyl)cyclohexyl]acetate
SMILESCCOC(=O)CC1(N2CCCC2)CCCC(C(F)(F)F)C1
InChIInChI=1S/C15H24F3NO2/c1-2-21-13(20)11-14(19-8-3-4-9-19)7-5-6-12(10-14)15(16,17)18/h12H,2-11H2,1H3
InChIKeyHOFUTCMTTSTFHY-UHFFFAOYSA-N
XLogP3.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-pyrrolidin-1-yl-3-(trifluoromethyl)cyclohexyl]acetate?
The IUPAC name of ethyl 2-[1-pyrrolidin-1-yl-3-(trifluoromethyl)cyclohexyl]acetate (CID 64759874) is ethyl 2-[1-pyrrolidin-1-yl-3-(trifluoromethyl)cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[1-pyrrolidin-1-yl-3-(trifluoromethyl)cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[1-pyrrolidin-1-yl-3-(trifluoromethyl)cyclohexyl]acetate is CCOC(=O)CC1(N2CCCC2)CCCC(C(F)(F)F)C1.
What is the InChIKey of ethyl 2-[1-pyrrolidin-1-yl-3-(trifluoromethyl)cyclohexyl]acetate?
The InChIKey is HOFUTCMTTSTFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3NO2/c1-2-21-13(20)11-14(19-8-3-4-9-19)7-5-6-12(10-14)15(16,17)18/h12H,2-11H2,1H3.
What are the key properties of ethyl 2-[1-pyrrolidin-1-yl-3-(trifluoromethyl)cyclohexyl]acetate?
ethyl 2-[1-pyrrolidin-1-yl-3-(trifluoromethyl)cyclohexyl]acetate has a molecular weight of 307.36 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-pyrrolidin-1-yl-3-(trifluoromethyl)cyclohexyl]acetate is sourced from PubChem (CID 64759874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).