6-(4,4,4-trifluorobutyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline

C15H18F3NO2 — CID 106780848

IUPAC6-(4,4,4-trifluorobutyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
SMILESFC(F)(F)CCCC1NCCc2cc3c(cc21)OCCO3
InChIInChI=1S/C15H18F3NO2/c16-15(17,18)4-1-2-12-11-9-14-13(20-6-7-21-14)8-10(11)3-5-19-12/h8-9,12,19H,1-7H2
InChIKeyGYVKQGDJXGFLNV-UHFFFAOYSA-N
MW301.31 g/mol
LogP3.38
Rot. Bonds3

About 6-(4,4,4-trifluorobutyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline

6-(4,4,4-trifluorobutyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline (PubChem CID 106780848) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is 6-(4,4,4-trifluorobutyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline.

Molecular Properties

Compound Name6-(4,4,4-trifluorobutyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
PubChem CID106780848
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name6-(4,4,4-trifluorobutyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
SMILESFC(F)(F)CCCC1NCCc2cc3c(cc21)OCCO3
InChIInChI=1S/C15H18F3NO2/c16-15(17,18)4-1-2-12-11-9-14-13(20-6-7-21-14)8-10(11)3-5-19-12/h8-9,12,19H,1-7H2
InChIKeyGYVKQGDJXGFLNV-UHFFFAOYSA-N
XLogP3.38
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-(4,4,4-trifluorobutyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline with MolForge

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Related Compounds

1-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 106779751
5-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline;dihydrochloride
CID 21494283
6-[(3,4-dimethoxyphenyl)methyl]-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
CID 22643361
(6S)-6-phenyl-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
CID 42056106
5-(2-ethylbutyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 106781056
5-[2-(1-methylpyrazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 106781805
6-(oxan-3-yl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
CID 107137740
6-(3-methylphenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
CID 3615121
(1S)-1-decyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 98157851
1-[3-(oxolan-2-yl)propyl]-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 106779789
6-(6-methyl-2-pyridinyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
CID 5094408
6-(2,5-dimethoxy-4-methylphenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
CID 3382144

Frequently Asked Questions

What is the IUPAC name of 6-(4,4,4-trifluorobutyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline?
The IUPAC name of 6-(4,4,4-trifluorobutyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline (CID 106780848) is 6-(4,4,4-trifluorobutyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline.
What is the SMILES notation for 6-(4,4,4-trifluorobutyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline?
The canonical SMILES for 6-(4,4,4-trifluorobutyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline is FC(F)(F)CCCC1NCCc2cc3c(cc21)OCCO3.
What is the InChIKey of 6-(4,4,4-trifluorobutyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline?
The InChIKey is GYVKQGDJXGFLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c16-15(17,18)4-1-2-12-11-9-14-13(20-6-7-21-14)8-10(11)3-5-19-12/h8-9,12,19H,1-7H2.
What are the key properties of 6-(4,4,4-trifluorobutyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline?
6-(4,4,4-trifluorobutyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline has a molecular weight of 301.31 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4,4-trifluorobutyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline is sourced from PubChem (CID 106780848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).