1-[(E)-but-2-en-2-yl]-5-fluoro-3,3,4,4-tetramethyl-7,8-dihydroisoquinoline

C17H24FN — CID 166905476

IUPAC1-[(E)-but-2-en-2-yl]-5-fluoro-3,3,4,4-tetramethyl-7,8-dihydroisoquinoline
SMILESC/C=C(\C)C1=NC(C)(C)C(C)(C)C2=C1CCC=C2F
InChIInChI=1S/C17H24FN/c1-7-11(2)15-12-9-8-10-13(18)14(12)16(3,4)17(5,6)19-15/h7,10H,8-9H2,1-6H3/b11-7+
InChIKeyORBJCHFNTXWDBG-YRNVUSSQSA-N
MW261.38 g/mol
LogP5.16
Rot. Bonds1

About 1-[(E)-but-2-en-2-yl]-5-fluoro-3,3,4,4-tetramethyl-7,8-dihydroisoquinoline

1-[(E)-but-2-en-2-yl]-5-fluoro-3,3,4,4-tetramethyl-7,8-dihydroisoquinoline (PubChem CID 166905476) has the molecular formula C17H24FN and a molecular weight of 261.38 g/mol. Its IUPAC name is 1-[(E)-but-2-en-2-yl]-5-fluoro-3,3,4,4-tetramethyl-7,8-dihydroisoquinoline.

Molecular Properties

Compound Name1-[(E)-but-2-en-2-yl]-5-fluoro-3,3,4,4-tetramethyl-7,8-dihydroisoquinoline
PubChem CID166905476
Molecular FormulaC17H24FN
Molecular Weight261.38 g/mol
Exact Mass261.19
IUPAC Name1-[(E)-but-2-en-2-yl]-5-fluoro-3,3,4,4-tetramethyl-7,8-dihydroisoquinoline
SMILESC/C=C(\C)C1=NC(C)(C)C(C)(C)C2=C1CCC=C2F
InChIInChI=1S/C17H24FN/c1-7-11(2)15-12-9-8-10-13(18)14(12)16(3,4)17(5,6)19-15/h7,10H,8-9H2,1-6H3/b11-7+
InChIKeyORBJCHFNTXWDBG-YRNVUSSQSA-N
XLogP5.16
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.38
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-en-2-yl]-5-fluoro-3,3,4,4-tetramethyl-7,8-dihydroisoquinoline?
The IUPAC name of 1-[(E)-but-2-en-2-yl]-5-fluoro-3,3,4,4-tetramethyl-7,8-dihydroisoquinoline (CID 166905476) is 1-[(E)-but-2-en-2-yl]-5-fluoro-3,3,4,4-tetramethyl-7,8-dihydroisoquinoline.
What is the SMILES notation for 1-[(E)-but-2-en-2-yl]-5-fluoro-3,3,4,4-tetramethyl-7,8-dihydroisoquinoline?
The canonical SMILES for 1-[(E)-but-2-en-2-yl]-5-fluoro-3,3,4,4-tetramethyl-7,8-dihydroisoquinoline is C/C=C(\C)C1=NC(C)(C)C(C)(C)C2=C1CCC=C2F.
What is the InChIKey of 1-[(E)-but-2-en-2-yl]-5-fluoro-3,3,4,4-tetramethyl-7,8-dihydroisoquinoline?
The InChIKey is ORBJCHFNTXWDBG-YRNVUSSQSA-N. The full InChI is InChI=1S/C17H24FN/c1-7-11(2)15-12-9-8-10-13(18)14(12)16(3,4)17(5,6)19-15/h7,10H,8-9H2,1-6H3/b11-7+.
What are the key properties of 1-[(E)-but-2-en-2-yl]-5-fluoro-3,3,4,4-tetramethyl-7,8-dihydroisoquinoline?
1-[(E)-but-2-en-2-yl]-5-fluoro-3,3,4,4-tetramethyl-7,8-dihydroisoquinoline has a molecular weight of 261.38 g/mol, XLogP of 5.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-en-2-yl]-5-fluoro-3,3,4,4-tetramethyl-7,8-dihydroisoquinoline is sourced from PubChem (CID 166905476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).