N-[3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-difluoroacetamide

C19H19ClF2N2O — CID 142248515

IUPACN-[3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-difluoroacetamide
SMILESCc1cc(Cl)c2c(c1)C(c1cccc(NC(=O)C(F)F)c1)CN(C)C2
InChIInChI=1S/C19H19ClF2N2O/c1-11-6-14-15(9-24(2)10-16(14)17(20)7-11)12-4-3-5-13(8-12)23-19(25)18(21)22/h3-8,15,18H,9-10H2,1-2H3,(H,23,25)
InChIKeyPVKAPQTVKMCWKC-UHFFFAOYSA-N
MW364.82 g/mol
LogP4.43
Rot. Bonds3

About N-[3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-difluoroacetamide

N-[3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-difluoroacetamide (PubChem CID 142248515) has the molecular formula C19H19ClF2N2O and a molecular weight of 364.82 g/mol. Its IUPAC name is N-[3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-[3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-difluoroacetamide
PubChem CID142248515
Molecular FormulaC19H19ClF2N2O
Molecular Weight364.82 g/mol
Exact Mass364.12
IUPAC NameN-[3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-difluoroacetamide
SMILESCc1cc(Cl)c2c(c1)C(c1cccc(NC(=O)C(F)F)c1)CN(C)C2
InChIInChI=1S/C19H19ClF2N2O/c1-11-6-14-15(9-24(2)10-16(14)17(20)7-11)12-4-3-5-13(8-12)23-19(25)18(21)22/h3-8,15,18H,9-10H2,1-2H3,(H,23,25)
InChIKeyPVKAPQTVKMCWKC-UHFFFAOYSA-N
XLogP4.43
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.82
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-difluoroacetamide?
The IUPAC name of N-[3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-difluoroacetamide (CID 142248515) is N-[3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-difluoroacetamide.
What is the SMILES notation for N-[3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-difluoroacetamide?
The canonical SMILES for N-[3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-difluoroacetamide is Cc1cc(Cl)c2c(c1)C(c1cccc(NC(=O)C(F)F)c1)CN(C)C2.
What is the InChIKey of N-[3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-difluoroacetamide?
The InChIKey is PVKAPQTVKMCWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF2N2O/c1-11-6-14-15(9-24(2)10-16(14)17(20)7-11)12-4-3-5-13(8-12)23-19(25)18(21)22/h3-8,15,18H,9-10H2,1-2H3,(H,23,25).
What are the key properties of N-[3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-difluoroacetamide?
N-[3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-difluoroacetamide has a molecular weight of 364.82 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-difluoroacetamide is sourced from PubChem (CID 142248515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).