2-[4-[(3-fluorophenyl)methyl]isoquinolin-3-yl]acetaldehyde

C18H14FNO — CID 87324404

IUPAC2-[4-[(3-fluorophenyl)methyl]isoquinolin-3-yl]acetaldehyde
SMILESO=CCc1ncc2ccccc2c1Cc1cccc(F)c1
InChIInChI=1S/C18H14FNO/c19-15-6-3-4-13(10-15)11-17-16-7-2-1-5-14(16)12-20-18(17)8-9-21/h1-7,9-10,12H,8,11H2
InChIKeyINPJSWDLPNNZDM-UHFFFAOYSA-N
MW279.31 g/mol
LogP3.71
Rot. Bonds4

About 2-[4-[(3-fluorophenyl)methyl]isoquinolin-3-yl]acetaldehyde

2-[4-[(3-fluorophenyl)methyl]isoquinolin-3-yl]acetaldehyde (PubChem CID 87324404) has the molecular formula C18H14FNO and a molecular weight of 279.31 g/mol. Its IUPAC name is 2-[4-[(3-fluorophenyl)methyl]isoquinolin-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-[(3-fluorophenyl)methyl]isoquinolin-3-yl]acetaldehyde
PubChem CID87324404
Molecular FormulaC18H14FNO
Molecular Weight279.31 g/mol
Exact Mass279.11
IUPAC Name2-[4-[(3-fluorophenyl)methyl]isoquinolin-3-yl]acetaldehyde
SMILESO=CCc1ncc2ccccc2c1Cc1cccc(F)c1
InChIInChI=1S/C18H14FNO/c19-15-6-3-4-13(10-15)11-17-16-7-2-1-5-14(16)12-20-18(17)8-9-21/h1-7,9-10,12H,8,11H2
InChIKeyINPJSWDLPNNZDM-UHFFFAOYSA-N
XLogP3.71
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-fluorophenyl)methyl]isoquinolin-3-yl]acetaldehyde?
The IUPAC name of 2-[4-[(3-fluorophenyl)methyl]isoquinolin-3-yl]acetaldehyde (CID 87324404) is 2-[4-[(3-fluorophenyl)methyl]isoquinolin-3-yl]acetaldehyde.
What is the SMILES notation for 2-[4-[(3-fluorophenyl)methyl]isoquinolin-3-yl]acetaldehyde?
The canonical SMILES for 2-[4-[(3-fluorophenyl)methyl]isoquinolin-3-yl]acetaldehyde is O=CCc1ncc2ccccc2c1Cc1cccc(F)c1.
What is the InChIKey of 2-[4-[(3-fluorophenyl)methyl]isoquinolin-3-yl]acetaldehyde?
The InChIKey is INPJSWDLPNNZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO/c19-15-6-3-4-13(10-15)11-17-16-7-2-1-5-14(16)12-20-18(17)8-9-21/h1-7,9-10,12H,8,11H2.
What are the key properties of 2-[4-[(3-fluorophenyl)methyl]isoquinolin-3-yl]acetaldehyde?
2-[4-[(3-fluorophenyl)methyl]isoquinolin-3-yl]acetaldehyde has a molecular weight of 279.31 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-fluorophenyl)methyl]isoquinolin-3-yl]acetaldehyde is sourced from PubChem (CID 87324404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).