2-chloro-1-(5,7-difluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C12H12ClF2NO — CID 166404291

IUPAC2-chloro-1-(5,7-difluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC1c2cc(F)cc(F)c2CCN1C(=O)CCl
InChIInChI=1S/C12H12ClF2NO/c1-7-10-4-8(14)5-11(15)9(10)2-3-16(7)12(17)6-13/h4-5,7H,2-3,6H2,1H3
InChIKeyKUKANLXDTFBUTA-UHFFFAOYSA-N
MW259.68 g/mol
LogP2.65
Rot. Bonds1

About 2-chloro-1-(5,7-difluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-chloro-1-(5,7-difluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 166404291) has the molecular formula C12H12ClF2NO and a molecular weight of 259.68 g/mol. Its IUPAC name is 2-chloro-1-(5,7-difluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(5,7-difluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID166404291
Molecular FormulaC12H12ClF2NO
Molecular Weight259.68 g/mol
Exact Mass259.06
IUPAC Name2-chloro-1-(5,7-difluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC1c2cc(F)cc(F)c2CCN1C(=O)CCl
InChIInChI=1S/C12H12ClF2NO/c1-7-10-4-8(14)5-11(15)9(10)2-3-16(7)12(17)6-13/h4-5,7H,2-3,6H2,1H3
InChIKeyKUKANLXDTFBUTA-UHFFFAOYSA-N
XLogP2.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.68
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(5,7-difluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-chloro-1-(5,7-difluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 166404291) is 2-chloro-1-(5,7-difluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(5,7-difluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-chloro-1-(5,7-difluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is CC1c2cc(F)cc(F)c2CCN1C(=O)CCl.
What is the InChIKey of 2-chloro-1-(5,7-difluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is KUKANLXDTFBUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2NO/c1-7-10-4-8(14)5-11(15)9(10)2-3-16(7)12(17)6-13/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 2-chloro-1-(5,7-difluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-chloro-1-(5,7-difluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 259.68 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(5,7-difluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 166404291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).