5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-1-prop-2-enyl-2,3,6,7-tetrahydroindene-1-carbaldehyde

C21H23FN2O — CID 91175542

IUPAC5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-1-prop-2-enyl-2,3,6,7-tetrahydroindene-1-carbaldehyde
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2(C=O)CC=C
InChIInChI=1S/C21H23FN2O/c1-3-9-21(14-25)10-8-16-11-19(15(13-23)12-20(16,21)2)24-18-6-4-17(22)5-7-18/h3-7,11,13-15,23H,1,8-10,12H2,2H3/b23-13+,24-19+
InChIKeyWXERKJCBTOPJDR-JUDCTDMSSA-N
MW338.43 g/mol
LogP5.06
Rot. Bonds5

About 5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-1-prop-2-enyl-2,3,6,7-tetrahydroindene-1-carbaldehyde

5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-1-prop-2-enyl-2,3,6,7-tetrahydroindene-1-carbaldehyde (PubChem CID 91175542) has the molecular formula C21H23FN2O and a molecular weight of 338.43 g/mol. Its IUPAC name is 5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-1-prop-2-enyl-2,3,6,7-tetrahydroindene-1-carbaldehyde.

Molecular Properties

Compound Name5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-1-prop-2-enyl-2,3,6,7-tetrahydroindene-1-carbaldehyde
PubChem CID91175542
Molecular FormulaC21H23FN2O
Molecular Weight338.43 g/mol
Exact Mass338.18
IUPAC Name5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-1-prop-2-enyl-2,3,6,7-tetrahydroindene-1-carbaldehyde
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2(C=O)CC=C
InChIInChI=1S/C21H23FN2O/c1-3-9-21(14-25)10-8-16-11-19(15(13-23)12-20(16,21)2)24-18-6-4-17(22)5-7-18/h3-7,11,13-15,23H,1,8-10,12H2,2H3/b23-13+,24-19+
InChIKeyWXERKJCBTOPJDR-JUDCTDMSSA-N
XLogP5.06
TPSA53.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.43
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-1-prop-2-enyl-2,3,6,7-tetrahydroindene-1-carbaldehyde?
The IUPAC name of 5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-1-prop-2-enyl-2,3,6,7-tetrahydroindene-1-carbaldehyde (CID 91175542) is 5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-1-prop-2-enyl-2,3,6,7-tetrahydroindene-1-carbaldehyde.
What is the SMILES notation for 5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-1-prop-2-enyl-2,3,6,7-tetrahydroindene-1-carbaldehyde?
The canonical SMILES for 5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-1-prop-2-enyl-2,3,6,7-tetrahydroindene-1-carbaldehyde is [H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2(C=O)CC=C.
What is the InChIKey of 5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-1-prop-2-enyl-2,3,6,7-tetrahydroindene-1-carbaldehyde?
The InChIKey is WXERKJCBTOPJDR-JUDCTDMSSA-N. The full InChI is InChI=1S/C21H23FN2O/c1-3-9-21(14-25)10-8-16-11-19(15(13-23)12-20(16,21)2)24-18-6-4-17(22)5-7-18/h3-7,11,13-15,23H,1,8-10,12H2,2H3/b23-13+,24-19+.
What are the key properties of 5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-1-prop-2-enyl-2,3,6,7-tetrahydroindene-1-carbaldehyde?
5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-1-prop-2-enyl-2,3,6,7-tetrahydroindene-1-carbaldehyde has a molecular weight of 338.43 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-1-prop-2-enyl-2,3,6,7-tetrahydroindene-1-carbaldehyde is sourced from PubChem (CID 91175542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).