8-methyl-6-(2,2,2-trifluoroethyl)-6,6a,7,8-tetrahydrobenzo[h]isoquinoline

C16H16F3N — CID 156544751

IUPAC8-methyl-6-(2,2,2-trifluoroethyl)-6,6a,7,8-tetrahydrobenzo[h]isoquinoline
SMILESCC1C=CC2=c3cnccc3=CC(CC(F)(F)F)C2C1
InChIInChI=1S/C16H16F3N/c1-10-2-3-13-14(6-10)12(8-16(17,18)19)7-11-4-5-20-9-15(11)13/h2-5,7,9-10,12,14H,6,8H2,1H3
InChIKeyIOUUIPKLFWASSR-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.81
Rot. Bonds1

About 8-methyl-6-(2,2,2-trifluoroethyl)-6,6a,7,8-tetrahydrobenzo[h]isoquinoline

8-methyl-6-(2,2,2-trifluoroethyl)-6,6a,7,8-tetrahydrobenzo[h]isoquinoline (PubChem CID 156544751) has the molecular formula C16H16F3N and a molecular weight of 279.31 g/mol. Its IUPAC name is 8-methyl-6-(2,2,2-trifluoroethyl)-6,6a,7,8-tetrahydrobenzo[h]isoquinoline.

Molecular Properties

Compound Name8-methyl-6-(2,2,2-trifluoroethyl)-6,6a,7,8-tetrahydrobenzo[h]isoquinoline
PubChem CID156544751
Molecular FormulaC16H16F3N
Molecular Weight279.31 g/mol
Exact Mass279.12
IUPAC Name8-methyl-6-(2,2,2-trifluoroethyl)-6,6a,7,8-tetrahydrobenzo[h]isoquinoline
SMILESCC1C=CC2=c3cnccc3=CC(CC(F)(F)F)C2C1
InChIInChI=1S/C16H16F3N/c1-10-2-3-13-14(6-10)12(8-16(17,18)19)7-11-4-5-20-9-15(11)13/h2-5,7,9-10,12,14H,6,8H2,1H3
InChIKeyIOUUIPKLFWASSR-UHFFFAOYSA-N
XLogP2.81
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-6-(2,2,2-trifluoroethyl)-6,6a,7,8-tetrahydrobenzo[h]isoquinoline?
The IUPAC name of 8-methyl-6-(2,2,2-trifluoroethyl)-6,6a,7,8-tetrahydrobenzo[h]isoquinoline (CID 156544751) is 8-methyl-6-(2,2,2-trifluoroethyl)-6,6a,7,8-tetrahydrobenzo[h]isoquinoline.
What is the SMILES notation for 8-methyl-6-(2,2,2-trifluoroethyl)-6,6a,7,8-tetrahydrobenzo[h]isoquinoline?
The canonical SMILES for 8-methyl-6-(2,2,2-trifluoroethyl)-6,6a,7,8-tetrahydrobenzo[h]isoquinoline is CC1C=CC2=c3cnccc3=CC(CC(F)(F)F)C2C1.
What is the InChIKey of 8-methyl-6-(2,2,2-trifluoroethyl)-6,6a,7,8-tetrahydrobenzo[h]isoquinoline?
The InChIKey is IOUUIPKLFWASSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N/c1-10-2-3-13-14(6-10)12(8-16(17,18)19)7-11-4-5-20-9-15(11)13/h2-5,7,9-10,12,14H,6,8H2,1H3.
What are the key properties of 8-methyl-6-(2,2,2-trifluoroethyl)-6,6a,7,8-tetrahydrobenzo[h]isoquinoline?
8-methyl-6-(2,2,2-trifluoroethyl)-6,6a,7,8-tetrahydrobenzo[h]isoquinoline has a molecular weight of 279.31 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-6-(2,2,2-trifluoroethyl)-6,6a,7,8-tetrahydrobenzo[h]isoquinoline is sourced from PubChem (CID 156544751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).