(1R)-1-(2-chloro-7-fluoroquinolin-3-yl)ethanol;1-(2-chloro-7-fluoroquinolin-3-yl)ethanone

C22H16Cl2F2N2O2 — CID 159309998

IUPAC(1R)-1-(2-chloro-7-fluoroquinolin-3-yl)ethanol;1-(2-chloro-7-fluoroquinolin-3-yl)ethanone
SMILESCC(=O)c1cc2ccc(F)cc2nc1Cl.C[C@@H](O)c1cc2ccc(F)cc2nc1Cl
InChIInChI=1S/C11H9ClFNO.C11H7ClFNO/c2*1-6(15)9-4-7-2-3-8(13)5-10(7)14-11(9)12/h2-6,15H,1H3;2-5H,1H3/t6-;/m1./s1
InChIKeyLCKJEFOWUBTNRE-FYZOBXCZSA-N
MW449.28 g/mol
LogP6.31
Rot. Bonds2

About (1R)-1-(2-chloro-7-fluoroquinolin-3-yl)ethanol;1-(2-chloro-7-fluoroquinolin-3-yl)ethanone

(1R)-1-(2-chloro-7-fluoroquinolin-3-yl)ethanol;1-(2-chloro-7-fluoroquinolin-3-yl)ethanone (PubChem CID 159309998) has the molecular formula C22H16Cl2F2N2O2 and a molecular weight of 449.28 g/mol. Its IUPAC name is (1R)-1-(2-chloro-7-fluoroquinolin-3-yl)ethanol;1-(2-chloro-7-fluoroquinolin-3-yl)ethanone.

Molecular Properties

Compound Name(1R)-1-(2-chloro-7-fluoroquinolin-3-yl)ethanol;1-(2-chloro-7-fluoroquinolin-3-yl)ethanone
PubChem CID159309998
Molecular FormulaC22H16Cl2F2N2O2
Molecular Weight449.28 g/mol
Exact Mass448.06
IUPAC Name(1R)-1-(2-chloro-7-fluoroquinolin-3-yl)ethanol;1-(2-chloro-7-fluoroquinolin-3-yl)ethanone
SMILESCC(=O)c1cc2ccc(F)cc2nc1Cl.C[C@@H](O)c1cc2ccc(F)cc2nc1Cl
InChIInChI=1S/C11H9ClFNO.C11H7ClFNO/c2*1-6(15)9-4-7-2-3-8(13)5-10(7)14-11(9)12/h2-6,15H,1H3;2-5H,1H3/t6-;/m1./s1
InChIKeyLCKJEFOWUBTNRE-FYZOBXCZSA-N
XLogP6.31
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.28
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (1R)-1-(2-chloro-7-fluoroquinolin-3-yl)ethanol;1-(2-chloro-7-fluoroquinolin-3-yl)ethanone with MolForge

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Related Compounds

6-Chloro-2-methyl-4-phenylquinoline-3-carboxylic acid
CID 626798
2-Chloroquinoline-3-carboxylic acid
CID 847163
6-Chloro-4-phenyl-2-(propan-2-yl)quinoline-3-carboxylic acid
CID 71556166
2-[4-(2-Chloro-6-methylpyridin-3-yl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylic acid
CID 133107894
2-Chloro-4-methylquinoline-3-carboxylic acid
CID 17886967
2-Chloro-7-fluoroquinoline-3-carboxylic acid
CID 24266065
6-Chloro-2-ethyl-4-phenylquinoline-3-carboxylic acid
CID 171347829
Ethyl 2-chloro-4-(4-fluorophenyl)quinoline-3-carboxylate
CID 14780581
4-Chloro-2-(trifluoromethyl)quinoline-3-carboxylic acid
CID 84820441
2,4-Dichloro-3-quinolinecarboxylic acid
CID 17865261
2-Chloro-6,7-difluoroquinoline-3-carboxylic acid
CID 14853336
2-Chloro-4-(chloromethyl)-6-fluoroquinoline-3-carboxylic acid
CID 17841023

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2-chloro-7-fluoroquinolin-3-yl)ethanol;1-(2-chloro-7-fluoroquinolin-3-yl)ethanone?
The IUPAC name of (1R)-1-(2-chloro-7-fluoroquinolin-3-yl)ethanol;1-(2-chloro-7-fluoroquinolin-3-yl)ethanone (CID 159309998) is (1R)-1-(2-chloro-7-fluoroquinolin-3-yl)ethanol;1-(2-chloro-7-fluoroquinolin-3-yl)ethanone.
What is the SMILES notation for (1R)-1-(2-chloro-7-fluoroquinolin-3-yl)ethanol;1-(2-chloro-7-fluoroquinolin-3-yl)ethanone?
The canonical SMILES for (1R)-1-(2-chloro-7-fluoroquinolin-3-yl)ethanol;1-(2-chloro-7-fluoroquinolin-3-yl)ethanone is CC(=O)c1cc2ccc(F)cc2nc1Cl.C[C@@H](O)c1cc2ccc(F)cc2nc1Cl.
What is the InChIKey of (1R)-1-(2-chloro-7-fluoroquinolin-3-yl)ethanol;1-(2-chloro-7-fluoroquinolin-3-yl)ethanone?
The InChIKey is LCKJEFOWUBTNRE-FYZOBXCZSA-N. The full InChI is InChI=1S/C11H9ClFNO.C11H7ClFNO/c2*1-6(15)9-4-7-2-3-8(13)5-10(7)14-11(9)12/h2-6,15H,1H3;2-5H,1H3/t6-;/m1./s1.
What are the key properties of (1R)-1-(2-chloro-7-fluoroquinolin-3-yl)ethanol;1-(2-chloro-7-fluoroquinolin-3-yl)ethanone?
(1R)-1-(2-chloro-7-fluoroquinolin-3-yl)ethanol;1-(2-chloro-7-fluoroquinolin-3-yl)ethanone has a molecular weight of 449.28 g/mol, XLogP of 6.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2-chloro-7-fluoroquinolin-3-yl)ethanol;1-(2-chloro-7-fluoroquinolin-3-yl)ethanone is sourced from PubChem (CID 159309998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).