2-chloro-2,2-difluoro-1-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C11H10ClF2NO2 — CID 52937207

IUPAC2-chloro-2,2-difluoro-1-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(N1CCc2cc(O)ccc2C1)C(F)(F)Cl
InChIInChI=1S/C11H10ClF2NO2/c12-11(13,14)10(17)15-4-3-7-5-9(16)2-1-8(7)6-15/h1-2,5,16H,3-4,6H2
InChIKeyVVQNPNZVNMASMF-UHFFFAOYSA-N
MW261.65 g/mol
LogP2.11
Rot. Bonds1

About 2-chloro-2,2-difluoro-1-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-chloro-2,2-difluoro-1-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 52937207) has the molecular formula C11H10ClF2NO2 and a molecular weight of 261.65 g/mol. Its IUPAC name is 2-chloro-2,2-difluoro-1-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-chloro-2,2-difluoro-1-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID52937207
Molecular FormulaC11H10ClF2NO2
Molecular Weight261.65 g/mol
Exact Mass261.04
IUPAC Name2-chloro-2,2-difluoro-1-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(N1CCc2cc(O)ccc2C1)C(F)(F)Cl
InChIInChI=1S/C11H10ClF2NO2/c12-11(13,14)10(17)15-4-3-7-5-9(16)2-1-8(7)6-15/h1-2,5,16H,3-4,6H2
InChIKeyVVQNPNZVNMASMF-UHFFFAOYSA-N
XLogP2.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.65
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-2,2-difluoro-1-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-chloro-2,2-difluoro-1-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 52937207) is 2-chloro-2,2-difluoro-1-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-chloro-2,2-difluoro-1-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-chloro-2,2-difluoro-1-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(N1CCc2cc(O)ccc2C1)C(F)(F)Cl.
What is the InChIKey of 2-chloro-2,2-difluoro-1-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is VVQNPNZVNMASMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF2NO2/c12-11(13,14)10(17)15-4-3-7-5-9(16)2-1-8(7)6-15/h1-2,5,16H,3-4,6H2.
What are the key properties of 2-chloro-2,2-difluoro-1-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-chloro-2,2-difluoro-1-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 261.65 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2,2-difluoro-1-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 52937207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).