6-chloro-1-(difluoromethyl)-1-methyl-2,4-dihydroisoquinolin-3-one

C11H10ClF2NO — CID 130327025

IUPAC6-chloro-1-(difluoromethyl)-1-methyl-2,4-dihydroisoquinolin-3-one
SMILESCC1(C(F)F)NC(=O)Cc2cc(Cl)ccc21
InChIInChI=1S/C11H10ClF2NO/c1-11(10(13)14)8-3-2-7(12)4-6(8)5-9(16)15-11/h2-4,10H,5H2,1H3,(H,15,16)
InChIKeyZQLTUXGKZDPZHU-UHFFFAOYSA-N
MW245.66 g/mol
LogP2.49
Rot. Bonds1

About 6-chloro-1-(difluoromethyl)-1-methyl-2,4-dihydroisoquinolin-3-one

6-chloro-1-(difluoromethyl)-1-methyl-2,4-dihydroisoquinolin-3-one (PubChem CID 130327025) has the molecular formula C11H10ClF2NO and a molecular weight of 245.66 g/mol. Its IUPAC name is 6-chloro-1-(difluoromethyl)-1-methyl-2,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name6-chloro-1-(difluoromethyl)-1-methyl-2,4-dihydroisoquinolin-3-one
PubChem CID130327025
Molecular FormulaC11H10ClF2NO
Molecular Weight245.66 g/mol
Exact Mass245.04
IUPAC Name6-chloro-1-(difluoromethyl)-1-methyl-2,4-dihydroisoquinolin-3-one
SMILESCC1(C(F)F)NC(=O)Cc2cc(Cl)ccc21
InChIInChI=1S/C11H10ClF2NO/c1-11(10(13)14)8-3-2-7(12)4-6(8)5-9(16)15-11/h2-4,10H,5H2,1H3,(H,15,16)
InChIKeyZQLTUXGKZDPZHU-UHFFFAOYSA-N
XLogP2.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.66
LogP ≤ 52.49
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)-1-methyl-2,4-dihydroisoquinolin-3-one?
The IUPAC name of 6-chloro-1-(difluoromethyl)-1-methyl-2,4-dihydroisoquinolin-3-one (CID 130327025) is 6-chloro-1-(difluoromethyl)-1-methyl-2,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 6-chloro-1-(difluoromethyl)-1-methyl-2,4-dihydroisoquinolin-3-one?
The canonical SMILES for 6-chloro-1-(difluoromethyl)-1-methyl-2,4-dihydroisoquinolin-3-one is CC1(C(F)F)NC(=O)Cc2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-1-(difluoromethyl)-1-methyl-2,4-dihydroisoquinolin-3-one?
The InChIKey is ZQLTUXGKZDPZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF2NO/c1-11(10(13)14)8-3-2-7(12)4-6(8)5-9(16)15-11/h2-4,10H,5H2,1H3,(H,15,16).
What are the key properties of 6-chloro-1-(difluoromethyl)-1-methyl-2,4-dihydroisoquinolin-3-one?
6-chloro-1-(difluoromethyl)-1-methyl-2,4-dihydroisoquinolin-3-one has a molecular weight of 245.66 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(difluoromethyl)-1-methyl-2,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 130327025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).