2-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroisoindol-4-amine

C12H17F3N2 — CID 83213170

IUPAC2-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroisoindol-4-amine
SMILESNC1CCCc2cn(CCCC(F)(F)F)cc21
InChIInChI=1S/C12H17F3N2/c13-12(14,15)5-2-6-17-7-9-3-1-4-11(16)10(9)8-17/h7-8,11H,1-6,16H2
InChIKeyAJXWJDMBYXHHRM-UHFFFAOYSA-N
MW246.28 g/mol
LogP3.17
Rot. Bonds3

About 2-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroisoindol-4-amine

2-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroisoindol-4-amine (PubChem CID 83213170) has the molecular formula C12H17F3N2 and a molecular weight of 246.28 g/mol. Its IUPAC name is 2-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroisoindol-4-amine.

Molecular Properties

Compound Name2-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroisoindol-4-amine
PubChem CID83213170
Molecular FormulaC12H17F3N2
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC Name2-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroisoindol-4-amine
SMILESNC1CCCc2cn(CCCC(F)(F)F)cc21
InChIInChI=1S/C12H17F3N2/c13-12(14,15)5-2-6-17-7-9-3-1-4-11(16)10(9)8-17/h7-8,11H,1-6,16H2
InChIKeyAJXWJDMBYXHHRM-UHFFFAOYSA-N
XLogP3.17
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroisoindol-4-amine?
The IUPAC name of 2-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroisoindol-4-amine (CID 83213170) is 2-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroisoindol-4-amine.
What is the SMILES notation for 2-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroisoindol-4-amine?
The canonical SMILES for 2-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroisoindol-4-amine is NC1CCCc2cn(CCCC(F)(F)F)cc21.
What is the InChIKey of 2-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroisoindol-4-amine?
The InChIKey is AJXWJDMBYXHHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2/c13-12(14,15)5-2-6-17-7-9-3-1-4-11(16)10(9)8-17/h7-8,11H,1-6,16H2.
What are the key properties of 2-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroisoindol-4-amine?
2-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroisoindol-4-amine has a molecular weight of 246.28 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroisoindol-4-amine is sourced from PubChem (CID 83213170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).