2-chloro-1-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-fluoroethanone

C13H15ClFNO — CID 166427567

IUPAC2-chloro-1-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-fluoroethanone
SMILESCCC1c2ccccc2CCN1C(=O)C(F)Cl
InChIInChI=1S/C13H15ClFNO/c1-2-11-10-6-4-3-5-9(10)7-8-16(11)13(17)12(14)15/h3-6,11-12H,2,7-8H2,1H3
InChIKeyNQEAMGJCMVCIBM-UHFFFAOYSA-N
MW255.72 g/mol
LogP3.06
Rot. Bonds2

About 2-chloro-1-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-fluoroethanone

2-chloro-1-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-fluoroethanone (PubChem CID 166427567) has the molecular formula C13H15ClFNO and a molecular weight of 255.72 g/mol. Its IUPAC name is 2-chloro-1-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-fluoroethanone.

Molecular Properties

Compound Name2-chloro-1-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-fluoroethanone
PubChem CID166427567
Molecular FormulaC13H15ClFNO
Molecular Weight255.72 g/mol
Exact Mass255.08
IUPAC Name2-chloro-1-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-fluoroethanone
SMILESCCC1c2ccccc2CCN1C(=O)C(F)Cl
InChIInChI=1S/C13H15ClFNO/c1-2-11-10-6-4-3-5-9(10)7-8-16(11)13(17)12(14)15/h3-6,11-12H,2,7-8H2,1H3
InChIKeyNQEAMGJCMVCIBM-UHFFFAOYSA-N
XLogP3.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.72
LogP ≤ 53.06
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-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-fluoroethanone?
The IUPAC name of 2-chloro-1-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-fluoroethanone (CID 166427567) is 2-chloro-1-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-fluoroethanone.
What is the SMILES notation for 2-chloro-1-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-fluoroethanone?
The canonical SMILES for 2-chloro-1-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-fluoroethanone is CCC1c2ccccc2CCN1C(=O)C(F)Cl.
What is the InChIKey of 2-chloro-1-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-fluoroethanone?
The InChIKey is NQEAMGJCMVCIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO/c1-2-11-10-6-4-3-5-9(10)7-8-16(11)13(17)12(14)15/h3-6,11-12H,2,7-8H2,1H3.
What are the key properties of 2-chloro-1-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-fluoroethanone?
2-chloro-1-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-fluoroethanone has a molecular weight of 255.72 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-fluoroethanone is sourced from PubChem (CID 166427567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).