2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-amine

C12H17F3N2O — CID 83213374

IUPAC2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-amine
SMILESNC1CCCc2cn(CCOCC(F)(F)F)cc21
InChIInChI=1S/C12H17F3N2O/c13-12(14,15)8-18-5-4-17-6-9-2-1-3-11(16)10(9)7-17/h6-7,11H,1-5,8,16H2
InChIKeyXTDSYQDFYUURMT-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.40
Rot. Bonds4

About 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-amine

2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-amine (PubChem CID 83213374) has the molecular formula C12H17F3N2O and a molecular weight of 262.27 g/mol. Its IUPAC name is 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-amine.

Molecular Properties

Compound Name2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-amine
PubChem CID83213374
Molecular FormulaC12H17F3N2O
Molecular Weight262.27 g/mol
Exact Mass262.13
IUPAC Name2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-amine
SMILESNC1CCCc2cn(CCOCC(F)(F)F)cc21
InChIInChI=1S/C12H17F3N2O/c13-12(14,15)8-18-5-4-17-6-9-2-1-3-11(16)10(9)7-17/h6-7,11H,1-5,8,16H2
InChIKeyXTDSYQDFYUURMT-UHFFFAOYSA-N
XLogP2.40
TPSA40.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.40
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]-4,5,6,7-tetrahydroisoindol-4-amine?
The IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-amine (CID 83213374) is 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-amine.
What is the SMILES notation for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-amine?
The canonical SMILES for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-amine is NC1CCCc2cn(CCOCC(F)(F)F)cc21.
What is the InChIKey of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-amine?
The InChIKey is XTDSYQDFYUURMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O/c13-12(14,15)8-18-5-4-17-6-9-2-1-3-11(16)10(9)7-17/h6-7,11H,1-5,8,16H2.
What are the key properties of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-amine?
2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-amine has a molecular weight of 262.27 g/mol, XLogP of 2.40, 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]-4,5,6,7-tetrahydroisoindol-4-amine is sourced from PubChem (CID 83213374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).