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

C20H20F4N2O — CID 118024219

IUPAC2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CC1CCCc2c(-c3ccc(C(F)(F)F)cc3F)cncc21
InChIInChI=1S/C20H20F4N2O/c1-26(2)19(27)8-12-4-3-5-14-16(12)10-25-11-17(14)15-7-6-13(9-18(15)21)20(22,23)24/h6-7,9-12H,3-5,8H2,1-2H3
InChIKeyRWFYRJMWERRVLB-UHFFFAOYSA-N
MW380.39 g/mol
LogP4.80
Rot. Bonds3

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

2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]-N,N-dimethylacetamide (PubChem CID 118024219) has the molecular formula C20H20F4N2O and a molecular weight of 380.39 g/mol. Its IUPAC name is 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]-N,N-dimethylacetamide
PubChem CID118024219
Molecular FormulaC20H20F4N2O
Molecular Weight380.39 g/mol
Exact Mass380.15
IUPAC Name2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CC1CCCc2c(-c3ccc(C(F)(F)F)cc3F)cncc21
InChIInChI=1S/C20H20F4N2O/c1-26(2)19(27)8-12-4-3-5-14-16(12)10-25-11-17(14)15-7-6-13(9-18(15)21)20(22,23)24/h6-7,9-12H,3-5,8H2,1-2H3
InChIKeyRWFYRJMWERRVLB-UHFFFAOYSA-N
XLogP4.80
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 54.80
H-Bond Donors ≤ 50
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,N-dimethylacetamide?
The IUPAC name of 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]-N,N-dimethylacetamide (CID 118024219) is 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]-N,N-dimethylacetamide is CN(C)C(=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,N-dimethylacetamide?
The InChIKey is RWFYRJMWERRVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N2O/c1-26(2)19(27)8-12-4-3-5-14-16(12)10-25-11-17(14)15-7-6-13(9-18(15)21)20(22,23)24/h6-7,9-12H,3-5,8H2,1-2H3.
What are the key properties of 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]-N,N-dimethylacetamide?
2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]-N,N-dimethylacetamide has a molecular weight of 380.39 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 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,N-dimethylacetamide is sourced from PubChem (CID 118024219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).