N-[(6S,8aS)-5,5,8a-trimethyl-2-prop-2-enyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-yl]-2,2,2-trifluoro-N-methylacetamide

C18H27F3N2O — CID 22867715

IUPACN-[(6S,8aS)-5,5,8a-trimethyl-2-prop-2-enyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-yl]-2,2,2-trifluoro-N-methylacetamide
SMILESC=CCN1CC=C2C(C)(C)[C@@H](N(C)C(=O)C(F)(F)F)CC[C@]2(C)C1
InChIInChI=1S/C18H27F3N2O/c1-6-10-23-11-8-13-16(2,3)14(7-9-17(13,4)12-23)22(5)15(24)18(19,20)21/h6,8,14H,1,7,9-12H2,2-5H3/t14-,17+/m0/s1
InChIKeyJOTJZCYOJOYKGR-WMLDXEAASA-N
MW344.42 g/mol
LogP3.63
Rot. Bonds3

About N-[(6S,8aS)-5,5,8a-trimethyl-2-prop-2-enyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-yl]-2,2,2-trifluoro-N-methylacetamide

N-[(6S,8aS)-5,5,8a-trimethyl-2-prop-2-enyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-yl]-2,2,2-trifluoro-N-methylacetamide (PubChem CID 22867715) has the molecular formula C18H27F3N2O and a molecular weight of 344.42 g/mol. Its IUPAC name is N-[(6S,8aS)-5,5,8a-trimethyl-2-prop-2-enyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-yl]-2,2,2-trifluoro-N-methylacetamide.

Molecular Properties

Compound NameN-[(6S,8aS)-5,5,8a-trimethyl-2-prop-2-enyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-yl]-2,2,2-trifluoro-N-methylacetamide
PubChem CID22867715
Molecular FormulaC18H27F3N2O
Molecular Weight344.42 g/mol
Exact Mass344.21
IUPAC NameN-[(6S,8aS)-5,5,8a-trimethyl-2-prop-2-enyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-yl]-2,2,2-trifluoro-N-methylacetamide
SMILESC=CCN1CC=C2C(C)(C)[C@@H](N(C)C(=O)C(F)(F)F)CC[C@]2(C)C1
InChIInChI=1S/C18H27F3N2O/c1-6-10-23-11-8-13-16(2,3)14(7-9-17(13,4)12-23)22(5)15(24)18(19,20)21/h6,8,14H,1,7,9-12H2,2-5H3/t14-,17+/m0/s1
InChIKeyJOTJZCYOJOYKGR-WMLDXEAASA-N
XLogP3.63
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(6S,8aS)-5,5,8a-trimethyl-2-prop-2-enyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-yl]-2,2,2-trifluoro-N-methylacetamide?
The IUPAC name of N-[(6S,8aS)-5,5,8a-trimethyl-2-prop-2-enyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-yl]-2,2,2-trifluoro-N-methylacetamide (CID 22867715) is N-[(6S,8aS)-5,5,8a-trimethyl-2-prop-2-enyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-yl]-2,2,2-trifluoro-N-methylacetamide.
What is the SMILES notation for N-[(6S,8aS)-5,5,8a-trimethyl-2-prop-2-enyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-yl]-2,2,2-trifluoro-N-methylacetamide?
The canonical SMILES for N-[(6S,8aS)-5,5,8a-trimethyl-2-prop-2-enyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-yl]-2,2,2-trifluoro-N-methylacetamide is C=CCN1CC=C2C(C)(C)[C@@H](N(C)C(=O)C(F)(F)F)CC[C@]2(C)C1.
What is the InChIKey of N-[(6S,8aS)-5,5,8a-trimethyl-2-prop-2-enyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-yl]-2,2,2-trifluoro-N-methylacetamide?
The InChIKey is JOTJZCYOJOYKGR-WMLDXEAASA-N. The full InChI is InChI=1S/C18H27F3N2O/c1-6-10-23-11-8-13-16(2,3)14(7-9-17(13,4)12-23)22(5)15(24)18(19,20)21/h6,8,14H,1,7,9-12H2,2-5H3/t14-,17+/m0/s1.
What are the key properties of N-[(6S,8aS)-5,5,8a-trimethyl-2-prop-2-enyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-yl]-2,2,2-trifluoro-N-methylacetamide?
N-[(6S,8aS)-5,5,8a-trimethyl-2-prop-2-enyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-yl]-2,2,2-trifluoro-N-methylacetamide has a molecular weight of 344.42 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S,8aS)-5,5,8a-trimethyl-2-prop-2-enyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-yl]-2,2,2-trifluoro-N-methylacetamide is sourced from PubChem (CID 22867715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).