1-methyl-5-(2,2,2-trifluoroethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline

C12H20F3N — CID 163388922

IUPAC1-methyl-5-(2,2,2-trifluoroethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
SMILESCC1NCCC2C(CC(F)(F)F)CCCC12
InChIInChI=1S/C12H20F3N/c1-8-10-4-2-3-9(7-12(13,14)15)11(10)5-6-16-8/h8-11,16H,2-7H2,1H3
InChIKeyCEAXYPUHJWTFKP-UHFFFAOYSA-N
MW235.29 g/mol
LogP3.35
Rot. Bonds1

About 1-methyl-5-(2,2,2-trifluoroethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline

1-methyl-5-(2,2,2-trifluoroethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline (PubChem CID 163388922) has the molecular formula C12H20F3N and a molecular weight of 235.29 g/mol. Its IUPAC name is 1-methyl-5-(2,2,2-trifluoroethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline.

Molecular Properties

Compound Name1-methyl-5-(2,2,2-trifluoroethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
PubChem CID163388922
Molecular FormulaC12H20F3N
Molecular Weight235.29 g/mol
Exact Mass235.15
IUPAC Name1-methyl-5-(2,2,2-trifluoroethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
SMILESCC1NCCC2C(CC(F)(F)F)CCCC12
InChIInChI=1S/C12H20F3N/c1-8-10-4-2-3-9(7-12(13,14)15)11(10)5-6-16-8/h8-11,16H,2-7H2,1H3
InChIKeyCEAXYPUHJWTFKP-UHFFFAOYSA-N
XLogP3.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(2,2,2-trifluoroethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
The IUPAC name of 1-methyl-5-(2,2,2-trifluoroethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline (CID 163388922) is 1-methyl-5-(2,2,2-trifluoroethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline.
What is the SMILES notation for 1-methyl-5-(2,2,2-trifluoroethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
The canonical SMILES for 1-methyl-5-(2,2,2-trifluoroethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline is CC1NCCC2C(CC(F)(F)F)CCCC12.
What is the InChIKey of 1-methyl-5-(2,2,2-trifluoroethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
The InChIKey is CEAXYPUHJWTFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N/c1-8-10-4-2-3-9(7-12(13,14)15)11(10)5-6-16-8/h8-11,16H,2-7H2,1H3.
What are the key properties of 1-methyl-5-(2,2,2-trifluoroethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
1-methyl-5-(2,2,2-trifluoroethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline has a molecular weight of 235.29 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(2,2,2-trifluoroethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline is sourced from PubChem (CID 163388922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).