2-[(4-chlorophenyl)methyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde

C16H13ClFNO — CID 174539995

IUPAC2-[(4-chlorophenyl)methyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2cccc(F)c2CN1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H13ClFNO/c17-12-6-4-11(5-7-12)8-19-9-14-13(16(19)10-20)2-1-3-15(14)18/h1-7,10,16H,8-9H2
InChIKeyGZKLOQXZLZCJIH-UHFFFAOYSA-N
MW289.74 g/mol
LogP3.73
Rot. Bonds3

About 2-[(4-chlorophenyl)methyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde

2-[(4-chlorophenyl)methyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174539995) has the molecular formula C16H13ClFNO and a molecular weight of 289.74 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde
PubChem CID174539995
Molecular FormulaC16H13ClFNO
Molecular Weight289.74 g/mol
Exact Mass289.07
IUPAC Name2-[(4-chlorophenyl)methyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2cccc(F)c2CN1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H13ClFNO/c17-12-6-4-11(5-7-12)8-19-9-14-13(16(19)10-20)2-1-3-15(14)18/h1-7,10,16H,8-9H2
InChIKeyGZKLOQXZLZCJIH-UHFFFAOYSA-N
XLogP3.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 53.73
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-chlorophenyl)methyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde (CID 174539995) is 2-[(4-chlorophenyl)methyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde is O=CC1c2cccc(F)c2CN1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is GZKLOQXZLZCJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO/c17-12-6-4-11(5-7-12)8-19-9-14-13(16(19)10-20)2-1-3-15(14)18/h1-7,10,16H,8-9H2.
What are the key properties of 2-[(4-chlorophenyl)methyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde?
2-[(4-chlorophenyl)methyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde has a molecular weight of 289.74 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174539995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).