2-(3-chloro-4-fluorophenyl)-1-isoquinolin-1-ylethanol

C17H13ClFNO — CID 103039584

IUPAC2-(3-chloro-4-fluorophenyl)-1-isoquinolin-1-ylethanol
SMILESOC(Cc1ccc(F)c(Cl)c1)c1nccc2ccccc12
InChIInChI=1S/C17H13ClFNO/c18-14-9-11(5-6-15(14)19)10-16(21)17-13-4-2-1-3-12(13)7-8-20-17/h1-9,16,21H,10H2
InChIKeyKQMGVFNHOCLSEB-UHFFFAOYSA-N
MW301.75 g/mol
LogP4.30
Rot. Bonds3

About 2-(3-chloro-4-fluorophenyl)-1-isoquinolin-1-ylethanol

2-(3-chloro-4-fluorophenyl)-1-isoquinolin-1-ylethanol (PubChem CID 103039584) has the molecular formula C17H13ClFNO and a molecular weight of 301.75 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-1-isoquinolin-1-ylethanol.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-1-isoquinolin-1-ylethanol
PubChem CID103039584
Molecular FormulaC17H13ClFNO
Molecular Weight301.75 g/mol
Exact Mass301.07
IUPAC Name2-(3-chloro-4-fluorophenyl)-1-isoquinolin-1-ylethanol
SMILESOC(Cc1ccc(F)c(Cl)c1)c1nccc2ccccc12
InChIInChI=1S/C17H13ClFNO/c18-14-9-11(5-6-15(14)19)10-16(21)17-13-4-2-1-3-12(13)7-8-20-17/h1-9,16,21H,10H2
InChIKeyKQMGVFNHOCLSEB-UHFFFAOYSA-N
XLogP4.30
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-2-pyridinyl)-2-(3-chloro-4-fluorophenyl)ethanol
CID 103039701
2-(3-chloro-4-fluorophenyl)-1-(2-chlorophenyl)ethanol
CID 103038949
2-(3-chloro-4-fluorophenyl)-1-(2-chlorofuran-3-yl)ethanol
CID 106694105
2-(3,4-difluorophenyl)-1-isoquinolin-1-ylethanamine
CID 82909646
1-(1-benzofuran-2-yl)-2-(3-chloro-4-fluorophenyl)ethanol
CID 103038983
2-(4-chloro-3-fluorophenyl)-1-(3-chloro-2-pyridinyl)ethanol
CID 107884392
(1R,2R)-1,2-di(isoquinolin-1-yl)ethane-1,2-diol
CID 125479415
(2-chloro-5-fluorophenyl)-isoquinolin-1-ylmethanamine
CID 105394952
1-(2-tert-butylphenyl)-2-(3-chloro-4-fluorophenyl)ethanol
CID 103043527
1-isoquinolin-1-yl-3-phenylpropan-1-ol
CID 63950464
2-(3-chloro-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanol
CID 103039152
2-(4-chloro-3-fluorophenyl)-1-(2-chlorophenyl)ethanol
CID 107883504

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-isoquinolin-1-ylethanol?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-isoquinolin-1-ylethanol (CID 103039584) is 2-(3-chloro-4-fluorophenyl)-1-isoquinolin-1-ylethanol.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-1-isoquinolin-1-ylethanol?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-1-isoquinolin-1-ylethanol is OC(Cc1ccc(F)c(Cl)c1)c1nccc2ccccc12.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-1-isoquinolin-1-ylethanol?
The InChIKey is KQMGVFNHOCLSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFNO/c18-14-9-11(5-6-15(14)19)10-16(21)17-13-4-2-1-3-12(13)7-8-20-17/h1-9,16,21H,10H2.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-1-isoquinolin-1-ylethanol?
2-(3-chloro-4-fluorophenyl)-1-isoquinolin-1-ylethanol has a molecular weight of 301.75 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-1-isoquinolin-1-ylethanol is sourced from PubChem (CID 103039584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).