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

C15H23F3N2O — CID 83203667

IUPACN-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-amine
SMILESCCCNC1CCCc2cn(CCOCC(F)(F)F)cc21
InChIInChI=1S/C15H23F3N2O/c1-2-6-19-14-5-3-4-12-9-20(10-13(12)14)7-8-21-11-15(16,17)18/h9-10,14,19H,2-8,11H2,1H3
InChIKeyZBGRQHCKCIOLQS-UHFFFAOYSA-N
MW304.36 g/mol
LogP3.44
Rot. Bonds7

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

N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-amine (PubChem CID 83203667) has the molecular formula C15H23F3N2O and a molecular weight of 304.36 g/mol. Its IUPAC name is N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-amine.

Molecular Properties

Compound NameN-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-amine
PubChem CID83203667
Molecular FormulaC15H23F3N2O
Molecular Weight304.36 g/mol
Exact Mass304.18
IUPAC NameN-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-amine
SMILESCCCNC1CCCc2cn(CCOCC(F)(F)F)cc21
InChIInChI=1S/C15H23F3N2O/c1-2-6-19-14-5-3-4-12-9-20(10-13(12)14)7-8-21-11-15(16,17)18/h9-10,14,19H,2-8,11H2,1H3
InChIKeyZBGRQHCKCIOLQS-UHFFFAOYSA-N
XLogP3.44
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 53.44
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 N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-amine?
The IUPAC name of N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-amine (CID 83203667) is N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-amine.
What is the SMILES notation for N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-amine?
The canonical SMILES for N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-amine is CCCNC1CCCc2cn(CCOCC(F)(F)F)cc21.
What is the InChIKey of N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-amine?
The InChIKey is ZBGRQHCKCIOLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N2O/c1-2-6-19-14-5-3-4-12-9-20(10-13(12)14)7-8-21-11-15(16,17)18/h9-10,14,19H,2-8,11H2,1H3.
What are the key properties of N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-amine?
N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-amine has a molecular weight of 304.36 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-amine is sourced from PubChem (CID 83203667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).