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

C12H17F3N2O — CID 83208443

IUPAC2-[2-(trifluoromethoxy)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
SMILESNC1CCCCc2cn(CCOC(F)(F)F)cc21
InChIInChI=1S/C12H17F3N2O/c13-12(14,15)18-6-5-17-7-9-3-1-2-4-11(16)10(9)8-17/h7-8,11H,1-6,16H2
InChIKeyFVDIYIHNCISNNT-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.75
Rot. Bonds3

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

2-[2-(trifluoromethoxy)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine (PubChem CID 83208443) has the molecular formula C12H17F3N2O and a molecular weight of 262.27 g/mol. Its IUPAC name is 2-[2-(trifluoromethoxy)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine.

Molecular Properties

Compound Name2-[2-(trifluoromethoxy)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
PubChem CID83208443
Molecular FormulaC12H17F3N2O
Molecular Weight262.27 g/mol
Exact Mass262.13
IUPAC Name2-[2-(trifluoromethoxy)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
SMILESNC1CCCCc2cn(CCOC(F)(F)F)cc21
InChIInChI=1S/C12H17F3N2O/c13-12(14,15)18-6-5-17-7-9-3-1-2-4-11(16)10(9)8-17/h7-8,11H,1-6,16H2
InChIKeyFVDIYIHNCISNNT-UHFFFAOYSA-N
XLogP2.75
TPSA40.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.75
H-Bond Donors ≤ 51
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-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The IUPAC name of 2-[2-(trifluoromethoxy)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine (CID 83208443) is 2-[2-(trifluoromethoxy)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine.
What is the SMILES notation for 2-[2-(trifluoromethoxy)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The canonical SMILES for 2-[2-(trifluoromethoxy)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine is NC1CCCCc2cn(CCOC(F)(F)F)cc21.
What is the InChIKey of 2-[2-(trifluoromethoxy)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The InChIKey is FVDIYIHNCISNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O/c13-12(14,15)18-6-5-17-7-9-3-1-2-4-11(16)10(9)8-17/h7-8,11H,1-6,16H2.
What are the key properties of 2-[2-(trifluoromethoxy)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
2-[2-(trifluoromethoxy)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine has a molecular weight of 262.27 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 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-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine is sourced from PubChem (CID 83208443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).