2-(4-fluorophenyl)-2-(1H-isoquinolin-2-yl)acetaldehyde

C17H14FNO — CID 87668887

IUPAC2-(4-fluorophenyl)-2-(1H-isoquinolin-2-yl)acetaldehyde
SMILESO=CC(c1ccc(F)cc1)N1C=Cc2ccccc2C1
InChIInChI=1S/C17H14FNO/c18-16-7-5-14(6-8-16)17(12-20)19-10-9-13-3-1-2-4-15(13)11-19/h1-10,12,17H,11H2
InChIKeyZNDXWCGBHQFYKZ-UHFFFAOYSA-N
MW267.30 g/mol
LogP3.55
Rot. Bonds3

About 2-(4-fluorophenyl)-2-(1H-isoquinolin-2-yl)acetaldehyde

2-(4-fluorophenyl)-2-(1H-isoquinolin-2-yl)acetaldehyde (PubChem CID 87668887) has the molecular formula C17H14FNO and a molecular weight of 267.30 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-2-(1H-isoquinolin-2-yl)acetaldehyde.

Molecular Properties

Compound Name2-(4-fluorophenyl)-2-(1H-isoquinolin-2-yl)acetaldehyde
PubChem CID87668887
Molecular FormulaC17H14FNO
Molecular Weight267.30 g/mol
Exact Mass267.11
IUPAC Name2-(4-fluorophenyl)-2-(1H-isoquinolin-2-yl)acetaldehyde
SMILESO=CC(c1ccc(F)cc1)N1C=Cc2ccccc2C1
InChIInChI=1S/C17H14FNO/c18-16-7-5-14(6-8-16)17(12-20)19-10-9-13-3-1-2-4-15(13)11-19/h1-10,12,17H,11H2
InChIKeyZNDXWCGBHQFYKZ-UHFFFAOYSA-N
XLogP3.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 53.55
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-fluorophenyl)-2-(1H-isoquinolin-2-yl)acetaldehyde?
The IUPAC name of 2-(4-fluorophenyl)-2-(1H-isoquinolin-2-yl)acetaldehyde (CID 87668887) is 2-(4-fluorophenyl)-2-(1H-isoquinolin-2-yl)acetaldehyde.
What is the SMILES notation for 2-(4-fluorophenyl)-2-(1H-isoquinolin-2-yl)acetaldehyde?
The canonical SMILES for 2-(4-fluorophenyl)-2-(1H-isoquinolin-2-yl)acetaldehyde is O=CC(c1ccc(F)cc1)N1C=Cc2ccccc2C1.
What is the InChIKey of 2-(4-fluorophenyl)-2-(1H-isoquinolin-2-yl)acetaldehyde?
The InChIKey is ZNDXWCGBHQFYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO/c18-16-7-5-14(6-8-16)17(12-20)19-10-9-13-3-1-2-4-15(13)11-19/h1-10,12,17H,11H2.
What are the key properties of 2-(4-fluorophenyl)-2-(1H-isoquinolin-2-yl)acetaldehyde?
2-(4-fluorophenyl)-2-(1H-isoquinolin-2-yl)acetaldehyde has a molecular weight of 267.30 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-2-(1H-isoquinolin-2-yl)acetaldehyde is sourced from PubChem (CID 87668887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).