2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]acetaldehyde

C19H21FN2O — CID 90706600

IUPAC2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]acetaldehyde
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC=O
InChIInChI=1S/C19H21FN2O/c1-19-11-13(12-21)18(22-17-6-4-16(20)5-7-17)10-15(19)3-2-14(19)8-9-23/h4-7,9-10,12-14,21H,2-3,8,11H2,1H3/b21-12+,22-18+
InChIKeyNOKRFPDKUOZJPI-OZJHUVQDSA-N
MW312.39 g/mol
LogP4.50
Rot. Bonds4

About 2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]acetaldehyde

2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]acetaldehyde (PubChem CID 90706600) has the molecular formula C19H21FN2O and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]acetaldehyde
PubChem CID90706600
Molecular FormulaC19H21FN2O
Molecular Weight312.39 g/mol
Exact Mass312.16
IUPAC Name2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]acetaldehyde
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC=O
InChIInChI=1S/C19H21FN2O/c1-19-11-13(12-21)18(22-17-6-4-16(20)5-7-17)10-15(19)3-2-14(19)8-9-23/h4-7,9-10,12-14,21H,2-3,8,11H2,1H3/b21-12+,22-18+
InChIKeyNOKRFPDKUOZJPI-OZJHUVQDSA-N
XLogP4.50
TPSA53.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.50
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]acetaldehyde?
The IUPAC name of 2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]acetaldehyde (CID 90706600) is 2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]acetaldehyde.
What is the SMILES notation for 2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]acetaldehyde?
The canonical SMILES for 2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]acetaldehyde is [H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC=O.
What is the InChIKey of 2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]acetaldehyde?
The InChIKey is NOKRFPDKUOZJPI-OZJHUVQDSA-N. The full InChI is InChI=1S/C19H21FN2O/c1-19-11-13(12-21)18(22-17-6-4-16(20)5-7-17)10-15(19)3-2-14(19)8-9-23/h4-7,9-10,12-14,21H,2-3,8,11H2,1H3/b21-12+,22-18+.
What are the key properties of 2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]acetaldehyde?
2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]acetaldehyde has a molecular weight of 312.39 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]acetaldehyde is sourced from PubChem (CID 90706600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).