(8R)-1-[(1Z)-buta-1,3-dienyl]-4-ethyl-6,8-difluoro-2,3,3,4-tetramethyl-6,7,8,8a-tetrahydro-1H-isoquinoline

C19H29F2N — CID 89093088

IUPAC(8R)-1-[(1Z)-buta-1,3-dienyl]-4-ethyl-6,8-difluoro-2,3,3,4-tetramethyl-6,7,8,8a-tetrahydro-1H-isoquinoline
SMILESC=C/C=C\C1C2C(=CC(F)C[C@H]2F)C(C)(CC)C(C)(C)N1C
InChIInChI=1S/C19H29F2N/c1-7-9-10-16-17-14(11-13(20)12-15(17)21)19(5,8-2)18(3,4)22(16)6/h7,9-11,13,15-17H,1,8,12H2,2-6H3/b10-9-/t13?,15-,16?,17?,19?/m1/s1
InChIKeyBWJXLGVWRDZMML-HMDPNMIYSA-N
MW309.44 g/mol
LogP4.86
Rot. Bonds3

About (8R)-1-[(1Z)-buta-1,3-dienyl]-4-ethyl-6,8-difluoro-2,3,3,4-tetramethyl-6,7,8,8a-tetrahydro-1H-isoquinoline

(8R)-1-[(1Z)-buta-1,3-dienyl]-4-ethyl-6,8-difluoro-2,3,3,4-tetramethyl-6,7,8,8a-tetrahydro-1H-isoquinoline (PubChem CID 89093088) has the molecular formula C19H29F2N and a molecular weight of 309.44 g/mol. Its IUPAC name is (8R)-1-[(1Z)-buta-1,3-dienyl]-4-ethyl-6,8-difluoro-2,3,3,4-tetramethyl-6,7,8,8a-tetrahydro-1H-isoquinoline.

Molecular Properties

Compound Name(8R)-1-[(1Z)-buta-1,3-dienyl]-4-ethyl-6,8-difluoro-2,3,3,4-tetramethyl-6,7,8,8a-tetrahydro-1H-isoquinoline
PubChem CID89093088
Molecular FormulaC19H29F2N
Molecular Weight309.44 g/mol
Exact Mass309.23
IUPAC Name(8R)-1-[(1Z)-buta-1,3-dienyl]-4-ethyl-6,8-difluoro-2,3,3,4-tetramethyl-6,7,8,8a-tetrahydro-1H-isoquinoline
SMILESC=C/C=C\C1C2C(=CC(F)C[C@H]2F)C(C)(CC)C(C)(C)N1C
InChIInChI=1S/C19H29F2N/c1-7-9-10-16-17-14(11-13(20)12-15(17)21)19(5,8-2)18(3,4)22(16)6/h7,9-11,13,15-17H,1,8,12H2,2-6H3/b10-9-/t13?,15-,16?,17?,19?/m1/s1
InChIKeyBWJXLGVWRDZMML-HMDPNMIYSA-N
XLogP4.86
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (8R)-1-[(1Z)-buta-1,3-dienyl]-4-ethyl-6,8-difluoro-2,3,3,4-tetramethyl-6,7,8,8a-tetrahydro-1H-isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R)-1-[(1Z)-buta-1,3-dienyl]-4-ethyl-6,8-difluoro-2,3,3,4-tetramethyl-6,7,8,8a-tetrahydro-1H-isoquinoline?
The IUPAC name of (8R)-1-[(1Z)-buta-1,3-dienyl]-4-ethyl-6,8-difluoro-2,3,3,4-tetramethyl-6,7,8,8a-tetrahydro-1H-isoquinoline (CID 89093088) is (8R)-1-[(1Z)-buta-1,3-dienyl]-4-ethyl-6,8-difluoro-2,3,3,4-tetramethyl-6,7,8,8a-tetrahydro-1H-isoquinoline.
What is the SMILES notation for (8R)-1-[(1Z)-buta-1,3-dienyl]-4-ethyl-6,8-difluoro-2,3,3,4-tetramethyl-6,7,8,8a-tetrahydro-1H-isoquinoline?
The canonical SMILES for (8R)-1-[(1Z)-buta-1,3-dienyl]-4-ethyl-6,8-difluoro-2,3,3,4-tetramethyl-6,7,8,8a-tetrahydro-1H-isoquinoline is C=C/C=C\C1C2C(=CC(F)C[C@H]2F)C(C)(CC)C(C)(C)N1C.
What is the InChIKey of (8R)-1-[(1Z)-buta-1,3-dienyl]-4-ethyl-6,8-difluoro-2,3,3,4-tetramethyl-6,7,8,8a-tetrahydro-1H-isoquinoline?
The InChIKey is BWJXLGVWRDZMML-HMDPNMIYSA-N. The full InChI is InChI=1S/C19H29F2N/c1-7-9-10-16-17-14(11-13(20)12-15(17)21)19(5,8-2)18(3,4)22(16)6/h7,9-11,13,15-17H,1,8,12H2,2-6H3/b10-9-/t13?,15-,16?,17?,19?/m1/s1.
What are the key properties of (8R)-1-[(1Z)-buta-1,3-dienyl]-4-ethyl-6,8-difluoro-2,3,3,4-tetramethyl-6,7,8,8a-tetrahydro-1H-isoquinoline?
(8R)-1-[(1Z)-buta-1,3-dienyl]-4-ethyl-6,8-difluoro-2,3,3,4-tetramethyl-6,7,8,8a-tetrahydro-1H-isoquinoline has a molecular weight of 309.44 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-1-[(1Z)-buta-1,3-dienyl]-4-ethyl-6,8-difluoro-2,3,3,4-tetramethyl-6,7,8,8a-tetrahydro-1H-isoquinoline is sourced from PubChem (CID 89093088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).