2-[3-(2,2,2-trifluoroethoxy)propyl]-4,5,6,7-tetrahydroisoindol-4-amine

C13H19F3N2O — CID 83213013

IUPAC2-[3-(2,2,2-trifluoroethoxy)propyl]-4,5,6,7-tetrahydroisoindol-4-amine
SMILESNC1CCCc2cn(CCCOCC(F)(F)F)cc21
InChIInChI=1S/C13H19F3N2O/c14-13(15,16)9-19-6-2-5-18-7-10-3-1-4-12(17)11(10)8-18/h7-8,12H,1-6,9,17H2
InChIKeyFJJALBCXIRMVEJ-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.79
Rot. Bonds5

About 2-[3-(2,2,2-trifluoroethoxy)propyl]-4,5,6,7-tetrahydroisoindol-4-amine

2-[3-(2,2,2-trifluoroethoxy)propyl]-4,5,6,7-tetrahydroisoindol-4-amine (PubChem CID 83213013) has the molecular formula C13H19F3N2O and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-[3-(2,2,2-trifluoroethoxy)propyl]-4,5,6,7-tetrahydroisoindol-4-amine.

Molecular Properties

Compound Name2-[3-(2,2,2-trifluoroethoxy)propyl]-4,5,6,7-tetrahydroisoindol-4-amine
PubChem CID83213013
Molecular FormulaC13H19F3N2O
Molecular Weight276.30 g/mol
Exact Mass276.14
IUPAC Name2-[3-(2,2,2-trifluoroethoxy)propyl]-4,5,6,7-tetrahydroisoindol-4-amine
SMILESNC1CCCc2cn(CCCOCC(F)(F)F)cc21
InChIInChI=1S/C13H19F3N2O/c14-13(15,16)9-19-6-2-5-18-7-10-3-1-4-12(17)11(10)8-18/h7-8,12H,1-6,9,17H2
InChIKeyFJJALBCXIRMVEJ-UHFFFAOYSA-N
XLogP2.79
TPSA40.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.79
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-[3-(2,2,2-trifluoroethoxy)propyl]-4,5,6,7-tetrahydroisoindol-4-amine?
The IUPAC name of 2-[3-(2,2,2-trifluoroethoxy)propyl]-4,5,6,7-tetrahydroisoindol-4-amine (CID 83213013) is 2-[3-(2,2,2-trifluoroethoxy)propyl]-4,5,6,7-tetrahydroisoindol-4-amine.
What is the SMILES notation for 2-[3-(2,2,2-trifluoroethoxy)propyl]-4,5,6,7-tetrahydroisoindol-4-amine?
The canonical SMILES for 2-[3-(2,2,2-trifluoroethoxy)propyl]-4,5,6,7-tetrahydroisoindol-4-amine is NC1CCCc2cn(CCCOCC(F)(F)F)cc21.
What is the InChIKey of 2-[3-(2,2,2-trifluoroethoxy)propyl]-4,5,6,7-tetrahydroisoindol-4-amine?
The InChIKey is FJJALBCXIRMVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O/c14-13(15,16)9-19-6-2-5-18-7-10-3-1-4-12(17)11(10)8-18/h7-8,12H,1-6,9,17H2.
What are the key properties of 2-[3-(2,2,2-trifluoroethoxy)propyl]-4,5,6,7-tetrahydroisoindol-4-amine?
2-[3-(2,2,2-trifluoroethoxy)propyl]-4,5,6,7-tetrahydroisoindol-4-amine has a molecular weight of 276.30 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2,2-trifluoroethoxy)propyl]-4,5,6,7-tetrahydroisoindol-4-amine is sourced from PubChem (CID 83213013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).