2-[1-(2-fluorophenyl)-6,7-dimethylisoquinolin-3-yl]butan-2-ol

C21H22FNO — CID 21074004

IUPAC2-[1-(2-fluorophenyl)-6,7-dimethylisoquinolin-3-yl]butan-2-ol
SMILESCCC(C)(O)c1cc2cc(C)c(C)cc2c(-c2ccccc2F)n1
InChIInChI=1S/C21H22FNO/c1-5-21(4,24)19-12-15-10-13(2)14(3)11-17(15)20(23-19)16-8-6-7-9-18(16)22/h6-12,24H,5H2,1-4H3
InChIKeySHFUIJWPSCLZGD-UHFFFAOYSA-N
MW323.41 g/mol
LogP5.28
Rot. Bonds3

About 2-[1-(2-fluorophenyl)-6,7-dimethylisoquinolin-3-yl]butan-2-ol

2-[1-(2-fluorophenyl)-6,7-dimethylisoquinolin-3-yl]butan-2-ol (PubChem CID 21074004) has the molecular formula C21H22FNO and a molecular weight of 323.41 g/mol. Its IUPAC name is 2-[1-(2-fluorophenyl)-6,7-dimethylisoquinolin-3-yl]butan-2-ol.

Molecular Properties

Compound Name2-[1-(2-fluorophenyl)-6,7-dimethylisoquinolin-3-yl]butan-2-ol
PubChem CID21074004
Molecular FormulaC21H22FNO
Molecular Weight323.41 g/mol
Exact Mass323.17
IUPAC Name2-[1-(2-fluorophenyl)-6,7-dimethylisoquinolin-3-yl]butan-2-ol
SMILESCCC(C)(O)c1cc2cc(C)c(C)cc2c(-c2ccccc2F)n1
InChIInChI=1S/C21H22FNO/c1-5-21(4,24)19-12-15-10-13(2)14(3)11-17(15)20(23-19)16-8-6-7-9-18(16)22/h6-12,24H,5H2,1-4H3
InChIKeySHFUIJWPSCLZGD-UHFFFAOYSA-N
XLogP5.28
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.41
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-fluorophenyl)-6,7-dimethylisoquinolin-3-yl]butan-2-ol?
The IUPAC name of 2-[1-(2-fluorophenyl)-6,7-dimethylisoquinolin-3-yl]butan-2-ol (CID 21074004) is 2-[1-(2-fluorophenyl)-6,7-dimethylisoquinolin-3-yl]butan-2-ol.
What is the SMILES notation for 2-[1-(2-fluorophenyl)-6,7-dimethylisoquinolin-3-yl]butan-2-ol?
The canonical SMILES for 2-[1-(2-fluorophenyl)-6,7-dimethylisoquinolin-3-yl]butan-2-ol is CCC(C)(O)c1cc2cc(C)c(C)cc2c(-c2ccccc2F)n1.
What is the InChIKey of 2-[1-(2-fluorophenyl)-6,7-dimethylisoquinolin-3-yl]butan-2-ol?
The InChIKey is SHFUIJWPSCLZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO/c1-5-21(4,24)19-12-15-10-13(2)14(3)11-17(15)20(23-19)16-8-6-7-9-18(16)22/h6-12,24H,5H2,1-4H3.
What are the key properties of 2-[1-(2-fluorophenyl)-6,7-dimethylisoquinolin-3-yl]butan-2-ol?
2-[1-(2-fluorophenyl)-6,7-dimethylisoquinolin-3-yl]butan-2-ol has a molecular weight of 323.41 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluorophenyl)-6,7-dimethylisoquinolin-3-yl]butan-2-ol is sourced from PubChem (CID 21074004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).