2-chloro-1-(8-fluoro-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C12H13ClFNO — CID 166408540

IUPAC2-chloro-1-(8-fluoro-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCc1ccc2c(c1F)CN(C(=O)CCl)CC2
InChIInChI=1S/C12H13ClFNO/c1-8-2-3-9-4-5-15(11(16)6-13)7-10(9)12(8)14/h2-3H,4-7H2,1H3
InChIKeyDXOLFKHZCDAEJQ-UHFFFAOYSA-N
MW241.69 g/mol
LogP2.26
Rot. Bonds1

About 2-chloro-1-(8-fluoro-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-chloro-1-(8-fluoro-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 166408540) has the molecular formula C12H13ClFNO and a molecular weight of 241.69 g/mol. Its IUPAC name is 2-chloro-1-(8-fluoro-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(8-fluoro-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID166408540
Molecular FormulaC12H13ClFNO
Molecular Weight241.69 g/mol
Exact Mass241.07
IUPAC Name2-chloro-1-(8-fluoro-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCc1ccc2c(c1F)CN(C(=O)CCl)CC2
InChIInChI=1S/C12H13ClFNO/c1-8-2-3-9-4-5-15(11(16)6-13)7-10(9)12(8)14/h2-3H,4-7H2,1H3
InChIKeyDXOLFKHZCDAEJQ-UHFFFAOYSA-N
XLogP2.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.69
LogP ≤ 52.26
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-(8-fluoro-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-chloro-1-(8-fluoro-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 166408540) is 2-chloro-1-(8-fluoro-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(8-fluoro-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-chloro-1-(8-fluoro-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is Cc1ccc2c(c1F)CN(C(=O)CCl)CC2.
What is the InChIKey of 2-chloro-1-(8-fluoro-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is DXOLFKHZCDAEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO/c1-8-2-3-9-4-5-15(11(16)6-13)7-10(9)12(8)14/h2-3H,4-7H2,1H3.
What are the key properties of 2-chloro-1-(8-fluoro-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-chloro-1-(8-fluoro-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 241.69 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(8-fluoro-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 166408540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).