1-(2-chloro-4-fluorophenoxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol

C18H19ClFNO2 — CID 4282243

IUPAC1-(2-chloro-4-fluorophenoxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
SMILESOC(COc1ccc(F)cc1Cl)CN1CCc2ccccc2C1
InChIInChI=1S/C18H19ClFNO2/c19-17-9-15(20)5-6-18(17)23-12-16(22)11-21-8-7-13-3-1-2-4-14(13)10-21/h1-6,9,16,22H,7-8,10-12H2
InChIKeyBDMRWCRYAOGRMI-UHFFFAOYSA-N
MW335.81 g/mol
LogP3.28
Rot. Bonds5

About 1-(2-chloro-4-fluorophenoxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol

1-(2-chloro-4-fluorophenoxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (PubChem CID 4282243) has the molecular formula C18H19ClFNO2 and a molecular weight of 335.81 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenoxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenoxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
PubChem CID4282243
Molecular FormulaC18H19ClFNO2
Molecular Weight335.81 g/mol
Exact Mass335.11
IUPAC Name1-(2-chloro-4-fluorophenoxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
SMILESOC(COc1ccc(F)cc1Cl)CN1CCc2ccccc2C1
InChIInChI=1S/C18H19ClFNO2/c19-17-9-15(20)5-6-18(17)23-12-16(22)11-21-8-7-13-3-1-2-4-14(13)10-21/h1-6,9,16,22H,7-8,10-12H2
InChIKeyBDMRWCRYAOGRMI-UHFFFAOYSA-N
XLogP3.28
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenoxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The IUPAC name of 1-(2-chloro-4-fluorophenoxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (CID 4282243) is 1-(2-chloro-4-fluorophenoxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.
What is the SMILES notation for 1-(2-chloro-4-fluorophenoxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The canonical SMILES for 1-(2-chloro-4-fluorophenoxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is OC(COc1ccc(F)cc1Cl)CN1CCc2ccccc2C1.
What is the InChIKey of 1-(2-chloro-4-fluorophenoxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The InChIKey is BDMRWCRYAOGRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFNO2/c19-17-9-15(20)5-6-18(17)23-12-16(22)11-21-8-7-13-3-1-2-4-14(13)10-21/h1-6,9,16,22H,7-8,10-12H2.
What are the key properties of 1-(2-chloro-4-fluorophenoxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
1-(2-chloro-4-fluorophenoxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol has a molecular weight of 335.81 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenoxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is sourced from PubChem (CID 4282243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).