2-chloro-1-(6-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-fluoroethanone

C17H21ClFNO — CID 166427855

IUPAC2-chloro-1-(6-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-fluoroethanone
SMILESO=C(C(F)Cl)N1CCc2cc(C3CCCCC3)ccc2C1
InChIInChI=1S/C17H21ClFNO/c18-16(19)17(21)20-9-8-14-10-13(6-7-15(14)11-20)12-4-2-1-3-5-12/h6-7,10,12,16H,1-5,8-9,11H2
InChIKeyFQEJETHDQJEZHF-UHFFFAOYSA-N
MW309.81 g/mol
LogP4.15
Rot. Bonds2

About 2-chloro-1-(6-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-fluoroethanone

2-chloro-1-(6-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-fluoroethanone (PubChem CID 166427855) has the molecular formula C17H21ClFNO and a molecular weight of 309.81 g/mol. Its IUPAC name is 2-chloro-1-(6-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-fluoroethanone.

Molecular Properties

Compound Name2-chloro-1-(6-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-fluoroethanone
PubChem CID166427855
Molecular FormulaC17H21ClFNO
Molecular Weight309.81 g/mol
Exact Mass309.13
IUPAC Name2-chloro-1-(6-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-fluoroethanone
SMILESO=C(C(F)Cl)N1CCc2cc(C3CCCCC3)ccc2C1
InChIInChI=1S/C17H21ClFNO/c18-16(19)17(21)20-9-8-14-10-13(6-7-15(14)11-20)12-4-2-1-3-5-12/h6-7,10,12,16H,1-5,8-9,11H2
InChIKeyFQEJETHDQJEZHF-UHFFFAOYSA-N
XLogP4.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.81
LogP ≤ 54.15
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-(6-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-fluoroethanone?
The IUPAC name of 2-chloro-1-(6-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-fluoroethanone (CID 166427855) is 2-chloro-1-(6-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-fluoroethanone.
What is the SMILES notation for 2-chloro-1-(6-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-fluoroethanone?
The canonical SMILES for 2-chloro-1-(6-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-fluoroethanone is O=C(C(F)Cl)N1CCc2cc(C3CCCCC3)ccc2C1.
What is the InChIKey of 2-chloro-1-(6-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-fluoroethanone?
The InChIKey is FQEJETHDQJEZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFNO/c18-16(19)17(21)20-9-8-14-10-13(6-7-15(14)11-20)12-4-2-1-3-5-12/h6-7,10,12,16H,1-5,8-9,11H2.
What are the key properties of 2-chloro-1-(6-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-fluoroethanone?
2-chloro-1-(6-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-fluoroethanone has a molecular weight of 309.81 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(6-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-fluoroethanone is sourced from PubChem (CID 166427855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).