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

C18H15Cl2F3N2O — CID 10294567

IUPACN-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(NC(=O)C(F)(F)F)cc2)C1
InChIInChI=1S/C18H15Cl2F3N2O/c1-25-8-14(13-6-11(19)7-16(20)15(13)9-25)10-2-4-12(5-3-10)24-17(26)18(21,22)23/h2-7,14H,8-9H2,1H3,(H,24,26)
InChIKeyAFYSJMWYNWPKSL-UHFFFAOYSA-N
MW403.23 g/mol
LogP5.07
Rot. Bonds2

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

N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide (PubChem CID 10294567) has the molecular formula C18H15Cl2F3N2O and a molecular weight of 403.23 g/mol. Its IUPAC name is N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide
PubChem CID10294567
Molecular FormulaC18H15Cl2F3N2O
Molecular Weight403.23 g/mol
Exact Mass402.05
IUPAC NameN-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(NC(=O)C(F)(F)F)cc2)C1
InChIInChI=1S/C18H15Cl2F3N2O/c1-25-8-14(13-6-11(19)7-16(20)15(13)9-25)10-2-4-12(5-3-10)24-17(26)18(21,22)23/h2-7,14H,8-9H2,1H3,(H,24,26)
InChIKeyAFYSJMWYNWPKSL-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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide (CID 10294567) is N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide is CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(NC(=O)C(F)(F)F)cc2)C1.
What is the InChIKey of N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is AFYSJMWYNWPKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2F3N2O/c1-25-8-14(13-6-11(19)7-16(20)15(13)9-25)10-2-4-12(5-3-10)24-17(26)18(21,22)23/h2-7,14H,8-9H2,1H3,(H,24,26).
What are the key properties of N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide?
N-[4-(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-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 10294567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).