(8E)-4-ethyl-8-ethylidene-1-[(E)-2-fluoroethenyl]-3-methyl-3,5,6,7-tetrahydro-2H-isoquinoline

C16H22FN — CID 170018199

IUPAC(8E)-4-ethyl-8-ethylidene-1-[(E)-2-fluoroethenyl]-3-methyl-3,5,6,7-tetrahydro-2H-isoquinoline
SMILESC/C=C1\CCCC2=C(CC)C(C)NC(/C=C/F)=C21
InChIInChI=1S/C16H22FN/c1-4-12-7-6-8-14-13(5-2)11(3)18-15(9-10-17)16(12)14/h4,9-11,18H,5-8H2,1-3H3/b10-9+,12-4+
InChIKeyHYLOIRINUPETHO-SVSYPLOBSA-N
MW247.36 g/mol
LogP4.55
Rot. Bonds2

About (8E)-4-ethyl-8-ethylidene-1-[(E)-2-fluoroethenyl]-3-methyl-3,5,6,7-tetrahydro-2H-isoquinoline

(8E)-4-ethyl-8-ethylidene-1-[(E)-2-fluoroethenyl]-3-methyl-3,5,6,7-tetrahydro-2H-isoquinoline (PubChem CID 170018199) has the molecular formula C16H22FN and a molecular weight of 247.36 g/mol. Its IUPAC name is (8E)-4-ethyl-8-ethylidene-1-[(E)-2-fluoroethenyl]-3-methyl-3,5,6,7-tetrahydro-2H-isoquinoline.

Molecular Properties

Compound Name(8E)-4-ethyl-8-ethylidene-1-[(E)-2-fluoroethenyl]-3-methyl-3,5,6,7-tetrahydro-2H-isoquinoline
PubChem CID170018199
Molecular FormulaC16H22FN
Molecular Weight247.36 g/mol
Exact Mass247.17
IUPAC Name(8E)-4-ethyl-8-ethylidene-1-[(E)-2-fluoroethenyl]-3-methyl-3,5,6,7-tetrahydro-2H-isoquinoline
SMILESC/C=C1\CCCC2=C(CC)C(C)NC(/C=C/F)=C21
InChIInChI=1S/C16H22FN/c1-4-12-7-6-8-14-13(5-2)11(3)18-15(9-10-17)16(12)14/h4,9-11,18H,5-8H2,1-3H3/b10-9+,12-4+
InChIKeyHYLOIRINUPETHO-SVSYPLOBSA-N
XLogP4.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (8E)-4-ethyl-8-ethylidene-1-[(E)-2-fluoroethenyl]-3-methyl-3,5,6,7-tetrahydro-2H-isoquinoline?
The IUPAC name of (8E)-4-ethyl-8-ethylidene-1-[(E)-2-fluoroethenyl]-3-methyl-3,5,6,7-tetrahydro-2H-isoquinoline (CID 170018199) is (8E)-4-ethyl-8-ethylidene-1-[(E)-2-fluoroethenyl]-3-methyl-3,5,6,7-tetrahydro-2H-isoquinoline.
What is the SMILES notation for (8E)-4-ethyl-8-ethylidene-1-[(E)-2-fluoroethenyl]-3-methyl-3,5,6,7-tetrahydro-2H-isoquinoline?
The canonical SMILES for (8E)-4-ethyl-8-ethylidene-1-[(E)-2-fluoroethenyl]-3-methyl-3,5,6,7-tetrahydro-2H-isoquinoline is C/C=C1\CCCC2=C(CC)C(C)NC(/C=C/F)=C21.
What is the InChIKey of (8E)-4-ethyl-8-ethylidene-1-[(E)-2-fluoroethenyl]-3-methyl-3,5,6,7-tetrahydro-2H-isoquinoline?
The InChIKey is HYLOIRINUPETHO-SVSYPLOBSA-N. The full InChI is InChI=1S/C16H22FN/c1-4-12-7-6-8-14-13(5-2)11(3)18-15(9-10-17)16(12)14/h4,9-11,18H,5-8H2,1-3H3/b10-9+,12-4+.
What are the key properties of (8E)-4-ethyl-8-ethylidene-1-[(E)-2-fluoroethenyl]-3-methyl-3,5,6,7-tetrahydro-2H-isoquinoline?
(8E)-4-ethyl-8-ethylidene-1-[(E)-2-fluoroethenyl]-3-methyl-3,5,6,7-tetrahydro-2H-isoquinoline has a molecular weight of 247.36 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-4-ethyl-8-ethylidene-1-[(E)-2-fluoroethenyl]-3-methyl-3,5,6,7-tetrahydro-2H-isoquinoline is sourced from PubChem (CID 170018199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).