ethyl 1-[3-(trifluoromethyl)phenyl]bicyclo[2.1.1]hexane-2-carboxylate

C16H17F3O2 — CID 167813927

IUPACethyl 1-[3-(trifluoromethyl)phenyl]bicyclo[2.1.1]hexane-2-carboxylate
SMILESCCOC(=O)C1CC2CC1(c1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C16H17F3O2/c1-2-21-14(20)13-6-10-8-15(13,9-10)11-4-3-5-12(7-11)16(17,18)19/h3-5,7,10,13H,2,6,8-9H2,1H3
InChIKeyYERITZCVAPHLLB-UHFFFAOYSA-N
MW298.30 g/mol
LogP3.94
Rot. Bonds3

About ethyl 1-[3-(trifluoromethyl)phenyl]bicyclo[2.1.1]hexane-2-carboxylate

ethyl 1-[3-(trifluoromethyl)phenyl]bicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 167813927) has the molecular formula C16H17F3O2 and a molecular weight of 298.30 g/mol. Its IUPAC name is ethyl 1-[3-(trifluoromethyl)phenyl]bicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(trifluoromethyl)phenyl]bicyclo[2.1.1]hexane-2-carboxylate
PubChem CID167813927
Molecular FormulaC16H17F3O2
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Nameethyl 1-[3-(trifluoromethyl)phenyl]bicyclo[2.1.1]hexane-2-carboxylate
SMILESCCOC(=O)C1CC2CC1(c1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C16H17F3O2/c1-2-21-14(20)13-6-10-8-15(13,9-10)11-4-3-5-12(7-11)16(17,18)19/h3-5,7,10,13H,2,6,8-9H2,1H3
InChIKeyYERITZCVAPHLLB-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(trifluoromethyl)phenyl]bicyclo[2.1.1]hexane-2-carboxylate?
The IUPAC name of ethyl 1-[3-(trifluoromethyl)phenyl]bicyclo[2.1.1]hexane-2-carboxylate (CID 167813927) is ethyl 1-[3-(trifluoromethyl)phenyl]bicyclo[2.1.1]hexane-2-carboxylate.
What is the SMILES notation for ethyl 1-[3-(trifluoromethyl)phenyl]bicyclo[2.1.1]hexane-2-carboxylate?
The canonical SMILES for ethyl 1-[3-(trifluoromethyl)phenyl]bicyclo[2.1.1]hexane-2-carboxylate is CCOC(=O)C1CC2CC1(c1cccc(C(F)(F)F)c1)C2.
What is the InChIKey of ethyl 1-[3-(trifluoromethyl)phenyl]bicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is YERITZCVAPHLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3O2/c1-2-21-14(20)13-6-10-8-15(13,9-10)11-4-3-5-12(7-11)16(17,18)19/h3-5,7,10,13H,2,6,8-9H2,1H3.
What are the key properties of ethyl 1-[3-(trifluoromethyl)phenyl]bicyclo[2.1.1]hexane-2-carboxylate?
ethyl 1-[3-(trifluoromethyl)phenyl]bicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 298.30 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(trifluoromethyl)phenyl]bicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 167813927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).