N-methyl-2-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydroisoindol-4-amine

C12H17F3N2 — CID 83213299

IUPACN-methyl-2-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydroisoindol-4-amine
SMILESCNC1CCCc2cn(CCC(F)(F)F)cc21
InChIInChI=1S/C12H17F3N2/c1-16-11-4-2-3-9-7-17(8-10(9)11)6-5-12(13,14)15/h7-8,11,16H,2-6H2,1H3
InChIKeyZRRCMRKAKUBTEK-UHFFFAOYSA-N
MW246.28 g/mol
LogP3.04
Rot. Bonds3

About N-methyl-2-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydroisoindol-4-amine

N-methyl-2-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydroisoindol-4-amine (PubChem CID 83213299) has the molecular formula C12H17F3N2 and a molecular weight of 246.28 g/mol. Its IUPAC name is N-methyl-2-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydroisoindol-4-amine.

Molecular Properties

Compound NameN-methyl-2-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydroisoindol-4-amine
PubChem CID83213299
Molecular FormulaC12H17F3N2
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC NameN-methyl-2-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydroisoindol-4-amine
SMILESCNC1CCCc2cn(CCC(F)(F)F)cc21
InChIInChI=1S/C12H17F3N2/c1-16-11-4-2-3-9-7-17(8-10(9)11)6-5-12(13,14)15/h7-8,11,16H,2-6H2,1H3
InChIKeyZRRCMRKAKUBTEK-UHFFFAOYSA-N
XLogP3.04
TPSA16.96 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 ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydroisoindol-4-amine?
The IUPAC name of N-methyl-2-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydroisoindol-4-amine (CID 83213299) is N-methyl-2-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydroisoindol-4-amine.
What is the SMILES notation for N-methyl-2-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydroisoindol-4-amine?
The canonical SMILES for N-methyl-2-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydroisoindol-4-amine is CNC1CCCc2cn(CCC(F)(F)F)cc21.
What is the InChIKey of N-methyl-2-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydroisoindol-4-amine?
The InChIKey is ZRRCMRKAKUBTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2/c1-16-11-4-2-3-9-7-17(8-10(9)11)6-5-12(13,14)15/h7-8,11,16H,2-6H2,1H3.
What are the key properties of N-methyl-2-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydroisoindol-4-amine?
N-methyl-2-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydroisoindol-4-amine has a molecular weight of 246.28 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydroisoindol-4-amine is sourced from PubChem (CID 83213299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).