N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide

C18H15Cl2F3N2O — CID 10111766

IUPACN-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NC(=O)C(F)(F)F)c2)C1
InChIInChI=1S/C18H15Cl2F3N2O/c1-25-8-14(13-6-11(19)7-16(20)15(13)9-25)10-3-2-4-12(5-10)24-17(26)18(21,22)23/h2-7,14H,8-9H2,1H3,(H,24,26)
InChIKeyXHAYFWQFNQJNPB-UHFFFAOYSA-N
MW403.23 g/mol
LogP5.07
Rot. Bonds2

About N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide

N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide (PubChem CID 10111766) has the molecular formula C18H15Cl2F3N2O and a molecular weight of 403.23 g/mol. Its IUPAC name is N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide
PubChem CID10111766
Molecular FormulaC18H15Cl2F3N2O
Molecular Weight403.23 g/mol
Exact Mass402.05
IUPAC NameN-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NC(=O)C(F)(F)F)c2)C1
InChIInChI=1S/C18H15Cl2F3N2O/c1-25-8-14(13-6-11(19)7-16(20)15(13)9-25)10-3-2-4-12(5-10)24-17(26)18(21,22)23/h2-7,14H,8-9H2,1H3,(H,24,26)
InChIKeyXHAYFWQFNQJNPB-UHFFFAOYSA-N
XLogP5.07
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.23
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide (CID 10111766) is N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide is CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NC(=O)C(F)(F)F)c2)C1.
What is the InChIKey of N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is XHAYFWQFNQJNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2F3N2O/c1-25-8-14(13-6-11(19)7-16(20)15(13)9-25)10-3-2-4-12(5-10)24-17(26)18(21,22)23/h2-7,14H,8-9H2,1H3,(H,24,26).
What are the key properties of N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide?
N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 403.23 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 10111766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).