6-chloro-1-(difluoromethyl)-4,4-diethyl-1-methyl-2H-isoquinolin-3-one

C15H18ClF2NO — CID 130326981

IUPAC6-chloro-1-(difluoromethyl)-4,4-diethyl-1-methyl-2H-isoquinolin-3-one
SMILESCCC1(CC)C(=O)NC(C)(C(F)F)c2ccc(Cl)cc21
InChIInChI=1S/C15H18ClF2NO/c1-4-15(5-2)11-8-9(16)6-7-10(11)14(3,12(17)18)19-13(15)20/h6-8,12H,4-5H2,1-3H3,(H,19,20)
InChIKeySYMVBPZDAVAPSX-UHFFFAOYSA-N
MW301.76 g/mol
LogP4.01
Rot. Bonds3

About 6-chloro-1-(difluoromethyl)-4,4-diethyl-1-methyl-2H-isoquinolin-3-one

6-chloro-1-(difluoromethyl)-4,4-diethyl-1-methyl-2H-isoquinolin-3-one (PubChem CID 130326981) has the molecular formula C15H18ClF2NO and a molecular weight of 301.76 g/mol. Its IUPAC name is 6-chloro-1-(difluoromethyl)-4,4-diethyl-1-methyl-2H-isoquinolin-3-one.

Molecular Properties

Compound Name6-chloro-1-(difluoromethyl)-4,4-diethyl-1-methyl-2H-isoquinolin-3-one
PubChem CID130326981
Molecular FormulaC15H18ClF2NO
Molecular Weight301.76 g/mol
Exact Mass301.10
IUPAC Name6-chloro-1-(difluoromethyl)-4,4-diethyl-1-methyl-2H-isoquinolin-3-one
SMILESCCC1(CC)C(=O)NC(C)(C(F)F)c2ccc(Cl)cc21
InChIInChI=1S/C15H18ClF2NO/c1-4-15(5-2)11-8-9(16)6-7-10(11)14(3,12(17)18)19-13(15)20/h6-8,12H,4-5H2,1-3H3,(H,19,20)
InChIKeySYMVBPZDAVAPSX-UHFFFAOYSA-N
XLogP4.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.76
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(difluoromethyl)-4,4-diethyl-1-methyl-2H-isoquinolin-3-one?
The IUPAC name of 6-chloro-1-(difluoromethyl)-4,4-diethyl-1-methyl-2H-isoquinolin-3-one (CID 130326981) is 6-chloro-1-(difluoromethyl)-4,4-diethyl-1-methyl-2H-isoquinolin-3-one.
What is the SMILES notation for 6-chloro-1-(difluoromethyl)-4,4-diethyl-1-methyl-2H-isoquinolin-3-one?
The canonical SMILES for 6-chloro-1-(difluoromethyl)-4,4-diethyl-1-methyl-2H-isoquinolin-3-one is CCC1(CC)C(=O)NC(C)(C(F)F)c2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-1-(difluoromethyl)-4,4-diethyl-1-methyl-2H-isoquinolin-3-one?
The InChIKey is SYMVBPZDAVAPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF2NO/c1-4-15(5-2)11-8-9(16)6-7-10(11)14(3,12(17)18)19-13(15)20/h6-8,12H,4-5H2,1-3H3,(H,19,20).
What are the key properties of 6-chloro-1-(difluoromethyl)-4,4-diethyl-1-methyl-2H-isoquinolin-3-one?
6-chloro-1-(difluoromethyl)-4,4-diethyl-1-methyl-2H-isoquinolin-3-one has a molecular weight of 301.76 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(difluoromethyl)-4,4-diethyl-1-methyl-2H-isoquinolin-3-one is sourced from PubChem (CID 130326981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).