(8aS)-2-methyl-6-(trifluoromethyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline

C11H14F3N — CID 70836557

IUPAC(8aS)-2-methyl-6-(trifluoromethyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline
SMILESCN1CCC2C=C(C(F)(F)F)C=C[C@@H]2C1
InChIInChI=1S/C11H14F3N/c1-15-5-4-8-6-10(11(12,13)14)3-2-9(8)7-15/h2-3,6,8-9H,4-5,7H2,1H3/t8?,9-/m1/s1
InChIKeyPQRWPPZLFIPLLA-YGPZHTELSA-N
MW217.23 g/mol
LogP2.61
Rot. Bonds

About (8aS)-2-methyl-6-(trifluoromethyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline

(8aS)-2-methyl-6-(trifluoromethyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline (PubChem CID 70836557) has the molecular formula C11H14F3N and a molecular weight of 217.23 g/mol. Its IUPAC name is (8aS)-2-methyl-6-(trifluoromethyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline.

Molecular Properties

Compound Name(8aS)-2-methyl-6-(trifluoromethyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline
PubChem CID70836557
Molecular FormulaC11H14F3N
Molecular Weight217.23 g/mol
Exact Mass217.11
IUPAC Name(8aS)-2-methyl-6-(trifluoromethyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline
SMILESCN1CCC2C=C(C(F)(F)F)C=C[C@@H]2C1
InChIInChI=1S/C11H14F3N/c1-15-5-4-8-6-10(11(12,13)14)3-2-9(8)7-15/h2-3,6,8-9H,4-5,7H2,1H3/t8?,9-/m1/s1
InChIKeyPQRWPPZLFIPLLA-YGPZHTELSA-N
XLogP2.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (8aS)-2-methyl-6-(trifluoromethyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline?
The IUPAC name of (8aS)-2-methyl-6-(trifluoromethyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline (CID 70836557) is (8aS)-2-methyl-6-(trifluoromethyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline.
What is the SMILES notation for (8aS)-2-methyl-6-(trifluoromethyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline?
The canonical SMILES for (8aS)-2-methyl-6-(trifluoromethyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline is CN1CCC2C=C(C(F)(F)F)C=C[C@@H]2C1.
What is the InChIKey of (8aS)-2-methyl-6-(trifluoromethyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline?
The InChIKey is PQRWPPZLFIPLLA-YGPZHTELSA-N. The full InChI is InChI=1S/C11H14F3N/c1-15-5-4-8-6-10(11(12,13)14)3-2-9(8)7-15/h2-3,6,8-9H,4-5,7H2,1H3/t8?,9-/m1/s1.
What are the key properties of (8aS)-2-methyl-6-(trifluoromethyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline?
(8aS)-2-methyl-6-(trifluoromethyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline has a molecular weight of 217.23 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2-methyl-6-(trifluoromethyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline is sourced from PubChem (CID 70836557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).