2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol

C13H18F3NO2 — CID 83208555

IUPAC2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol
SMILESOC1CCCCc2cn(CCOCC(F)(F)F)cc21
InChIInChI=1S/C13H18F3NO2/c14-13(15,16)9-19-6-5-17-7-10-3-1-2-4-12(18)11(10)8-17/h7-8,12,18H,1-6,9H2
InChIKeyLRFNFYHTTMWMLT-UHFFFAOYSA-N
MW277.29 g/mol
LogP2.83
Rot. Bonds4

About 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol

2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol (PubChem CID 83208555) has the molecular formula C13H18F3NO2 and a molecular weight of 277.29 g/mol. Its IUPAC name is 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol.

Molecular Properties

Compound Name2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol
PubChem CID83208555
Molecular FormulaC13H18F3NO2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol
SMILESOC1CCCCc2cn(CCOCC(F)(F)F)cc21
InChIInChI=1S/C13H18F3NO2/c14-13(15,16)9-19-6-5-17-7-10-3-1-2-4-12(18)11(10)8-17/h7-8,12,18H,1-6,9H2
InChIKeyLRFNFYHTTMWMLT-UHFFFAOYSA-N
XLogP2.83
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol?
The IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol (CID 83208555) is 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol.
What is the SMILES notation for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol?
The canonical SMILES for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol is OC1CCCCc2cn(CCOCC(F)(F)F)cc21.
What is the InChIKey of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol?
The InChIKey is LRFNFYHTTMWMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2/c14-13(15,16)9-19-6-5-17-7-10-3-1-2-4-12(18)11(10)8-17/h7-8,12,18H,1-6,9H2.
What are the key properties of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol?
2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol has a molecular weight of 277.29 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol is sourced from PubChem (CID 83208555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).