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

C11H18F3N — CID 19768312

IUPAC1-methyl-3-(trifluoromethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
SMILESCC1NC(C(F)(F)F)CC2CCCCC21
InChIInChI=1S/C11H18F3N/c1-7-9-5-3-2-4-8(9)6-10(15-7)11(12,13)14/h7-10,15H,2-6H2,1H3
InChIKeyJQFYCNXYAUJQLZ-UHFFFAOYSA-N
MW221.27 g/mol
LogP3.11
Rot. Bonds

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

1-methyl-3-(trifluoromethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline (PubChem CID 19768312) has the molecular formula C11H18F3N and a molecular weight of 221.27 g/mol. Its IUPAC name is 1-methyl-3-(trifluoromethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline.

Molecular Properties

Compound Name1-methyl-3-(trifluoromethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
PubChem CID19768312
Molecular FormulaC11H18F3N
Molecular Weight221.27 g/mol
Exact Mass221.14
IUPAC Name1-methyl-3-(trifluoromethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
SMILESCC1NC(C(F)(F)F)CC2CCCCC21
InChIInChI=1S/C11H18F3N/c1-7-9-5-3-2-4-8(9)6-10(15-7)11(12,13)14/h7-10,15H,2-6H2,1H3
InChIKeyJQFYCNXYAUJQLZ-UHFFFAOYSA-N
XLogP3.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.27
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(trifluoromethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
The IUPAC name of 1-methyl-3-(trifluoromethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline (CID 19768312) is 1-methyl-3-(trifluoromethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline.
What is the SMILES notation for 1-methyl-3-(trifluoromethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
The canonical SMILES for 1-methyl-3-(trifluoromethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline is CC1NC(C(F)(F)F)CC2CCCCC21.
What is the InChIKey of 1-methyl-3-(trifluoromethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
The InChIKey is JQFYCNXYAUJQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N/c1-7-9-5-3-2-4-8(9)6-10(15-7)11(12,13)14/h7-10,15H,2-6H2,1H3.
What are the key properties of 1-methyl-3-(trifluoromethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
1-methyl-3-(trifluoromethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline has a molecular weight of 221.27 g/mol, XLogP of 3.11, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(trifluoromethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline is sourced from PubChem (CID 19768312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).