2-[2-(trifluoromethoxy)ethyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one

C12H14F3NO2 — CID 83206383

IUPAC2-[2-(trifluoromethoxy)ethyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
SMILESO=C1CCCCc2cn(CCOC(F)(F)F)cc21
InChIInChI=1S/C12H14F3NO2/c13-12(14,15)18-6-5-16-7-9-3-1-2-4-11(17)10(9)8-16/h7-8H,1-6H2
InChIKeyZTXWYIWQUVBRSW-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.93
Rot. Bonds3

About 2-[2-(trifluoromethoxy)ethyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one

2-[2-(trifluoromethoxy)ethyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one (PubChem CID 83206383) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is 2-[2-(trifluoromethoxy)ethyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one.

Molecular Properties

Compound Name2-[2-(trifluoromethoxy)ethyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
PubChem CID83206383
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Name2-[2-(trifluoromethoxy)ethyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
SMILESO=C1CCCCc2cn(CCOC(F)(F)F)cc21
InChIInChI=1S/C12H14F3NO2/c13-12(14,15)18-6-5-16-7-9-3-1-2-4-11(17)10(9)8-16/h7-8H,1-6H2
InChIKeyZTXWYIWQUVBRSW-UHFFFAOYSA-N
XLogP2.93
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethoxy)ethyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one?
The IUPAC name of 2-[2-(trifluoromethoxy)ethyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one (CID 83206383) is 2-[2-(trifluoromethoxy)ethyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one.
What is the SMILES notation for 2-[2-(trifluoromethoxy)ethyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one?
The canonical SMILES for 2-[2-(trifluoromethoxy)ethyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one is O=C1CCCCc2cn(CCOC(F)(F)F)cc21.
What is the InChIKey of 2-[2-(trifluoromethoxy)ethyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one?
The InChIKey is ZTXWYIWQUVBRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c13-12(14,15)18-6-5-16-7-9-3-1-2-4-11(17)10(9)8-16/h7-8H,1-6H2.
What are the key properties of 2-[2-(trifluoromethoxy)ethyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one?
2-[2-(trifluoromethoxy)ethyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one has a molecular weight of 261.24 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethoxy)ethyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one is sourced from PubChem (CID 83206383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).