2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]-N-methylacetamide

C19H18F4N2O — CID 118024224

IUPAC2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]-N-methylacetamide
SMILESCNC(=O)CC1CCCc2c(-c3ccc(C(F)(F)F)cc3F)cncc21
InChIInChI=1S/C19H18F4N2O/c1-24-18(26)7-11-3-2-4-13-15(11)9-25-10-16(13)14-6-5-12(8-17(14)20)19(21,22)23/h5-6,8-11H,2-4,7H2,1H3,(H,24,26)
InChIKeyGGVOHQKVERRYHY-UHFFFAOYSA-N
MW366.36 g/mol
LogP4.46
Rot. Bonds3

About 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]-N-methylacetamide

2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]-N-methylacetamide (PubChem CID 118024224) has the molecular formula C19H18F4N2O and a molecular weight of 366.36 g/mol. Its IUPAC name is 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]-N-methylacetamide
PubChem CID118024224
Molecular FormulaC19H18F4N2O
Molecular Weight366.36 g/mol
Exact Mass366.14
IUPAC Name2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]-N-methylacetamide
SMILESCNC(=O)CC1CCCc2c(-c3ccc(C(F)(F)F)cc3F)cncc21
InChIInChI=1S/C19H18F4N2O/c1-24-18(26)7-11-3-2-4-13-15(11)9-25-10-16(13)14-6-5-12(8-17(14)20)19(21,22)23/h5-6,8-11H,2-4,7H2,1H3,(H,24,26)
InChIKeyGGVOHQKVERRYHY-UHFFFAOYSA-N
XLogP4.46
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]-N-methylacetamide?
The IUPAC name of 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]-N-methylacetamide (CID 118024224) is 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]-N-methylacetamide is CNC(=O)CC1CCCc2c(-c3ccc(C(F)(F)F)cc3F)cncc21.
What is the InChIKey of 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]-N-methylacetamide?
The InChIKey is GGVOHQKVERRYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N2O/c1-24-18(26)7-11-3-2-4-13-15(11)9-25-10-16(13)14-6-5-12(8-17(14)20)19(21,22)23/h5-6,8-11H,2-4,7H2,1H3,(H,24,26).
What are the key properties of 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]-N-methylacetamide?
2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]-N-methylacetamide has a molecular weight of 366.36 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]-N-methylacetamide is sourced from PubChem (CID 118024224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).