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

C21H25FN2O — CID 91232310

IUPAC[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2-prop-2-enyl-2,3,6,7-tetrahydro-1H-inden-1-yl]methanol
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CC(CC=C)C2CO
InChIInChI=1S/C21H25FN2O/c1-3-4-14-9-16-10-20(24-18-7-5-17(22)6-8-18)15(12-23)11-21(16,2)19(14)13-25/h3,5-8,10,12,14-15,19,23,25H,1,4,9,11,13H2,2H3/b23-12+,24-20+
InChIKeyBISJDUOELUCJGM-UANSKCEJSA-N
MW340.44 g/mol
LogP4.70
Rot. Bonds5

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

[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2-prop-2-enyl-2,3,6,7-tetrahydro-1H-inden-1-yl]methanol (PubChem CID 91232310) has the molecular formula C21H25FN2O and a molecular weight of 340.44 g/mol. Its IUPAC name is [5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2-prop-2-enyl-2,3,6,7-tetrahydro-1H-inden-1-yl]methanol.

Molecular Properties

Compound Name[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2-prop-2-enyl-2,3,6,7-tetrahydro-1H-inden-1-yl]methanol
PubChem CID91232310
Molecular FormulaC21H25FN2O
Molecular Weight340.44 g/mol
Exact Mass340.20
IUPAC Name[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2-prop-2-enyl-2,3,6,7-tetrahydro-1H-inden-1-yl]methanol
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CC(CC=C)C2CO
InChIInChI=1S/C21H25FN2O/c1-3-4-14-9-16-10-20(24-18-7-5-17(22)6-8-18)15(12-23)11-21(16,2)19(14)13-25/h3,5-8,10,12,14-15,19,23,25H,1,4,9,11,13H2,2H3/b23-12+,24-20+
InChIKeyBISJDUOELUCJGM-UANSKCEJSA-N
XLogP4.70
TPSA56.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl-(2-hydroxyethyl)amino]ethanol
CID 91037085
N-(4-fluorophenyl)-6-methanimidoyl-7a-methylspiro[2,3,6,7-tetrahydroindene-1,1'-cyclohexane]-5-imine
CID 91086526
(3S)-3-(3-fluorophenyl)-3-spiro[cyclohexane-2,3'-indole]-1-ylpropan-1-ol
CID 91224466
3-[5-(4-Fluorophenyl)imino-1-(hydroxymethyl)-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydroinden-1-yl]propane-1,2-diol
CID 91383017
[7a-[3-Di(propan-2-yl)silylbutyl]-5-(4-fluorophenyl)imino-6-methanimidoyl-1-prop-2-enyl-2,3,6,7-tetrahydroinden-1-yl]methanol
CID 123339939
[(1S,7aS)-1-(aminomethyl)-1-(2-hydroxyethyl)-6-methanimidoyl-7a-methyl-3,7-dihydro-2H-inden-5-yl]-(4-fluorophenyl)azanium
CID 142958466
2-[(1R,7aS)-6-(aminomethylidene)-5-(4-fluorophenyl)imino-1-(hydroxymethyl)-7a-methyl-3,7-dihydro-2H-inden-1-yl]-1-cyclohexylethanol
CID 173476623
2-[(1R,7aS)-6-(aminomethylidene)-5-(4-fluorophenyl)imino-1-(hydroxymethyl)-7a-methyl-3,7-dihydro-2H-inden-1-yl]-1-cyclopropylethanol
CID 173476660
14-(Aminomethylidene)-18-fluoro-6,12-dimethyl-15-phenyliminopentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-6,16,18-trien-10-ol
CID 174062411
2-[(1S,7aS)-1-(aminomethyl)-6-(aminomethylidene)-5-(4-fluorophenyl)imino-7a-methyl-3,7-dihydro-2H-inden-1-yl]ethanol
CID 142958467
1-(2-fluorophenyl)imino-4-[(1R)-3-methylcyclopentyl]butan-2-ol
CID 144057399
[6-(1,7a-Dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl)-3-amino-4-[(4-ethenylphenyl)iminomethyl]-6-methylcyclohex-3-en-1-yl]methanol
CID 153351239

Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2-prop-2-enyl-2,3,6,7-tetrahydro-1H-inden-1-yl]methanol?
The IUPAC name of [5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2-prop-2-enyl-2,3,6,7-tetrahydro-1H-inden-1-yl]methanol (CID 91232310) is [5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2-prop-2-enyl-2,3,6,7-tetrahydro-1H-inden-1-yl]methanol.
What is the SMILES notation for [5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2-prop-2-enyl-2,3,6,7-tetrahydro-1H-inden-1-yl]methanol?
The canonical SMILES for [5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2-prop-2-enyl-2,3,6,7-tetrahydro-1H-inden-1-yl]methanol is [H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CC(CC=C)C2CO.
What is the InChIKey of [5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2-prop-2-enyl-2,3,6,7-tetrahydro-1H-inden-1-yl]methanol?
The InChIKey is BISJDUOELUCJGM-UANSKCEJSA-N. The full InChI is InChI=1S/C21H25FN2O/c1-3-4-14-9-16-10-20(24-18-7-5-17(22)6-8-18)15(12-23)11-21(16,2)19(14)13-25/h3,5-8,10,12,14-15,19,23,25H,1,4,9,11,13H2,2H3/b23-12+,24-20+.
What are the key properties of [5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2-prop-2-enyl-2,3,6,7-tetrahydro-1H-inden-1-yl]methanol?
[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2-prop-2-enyl-2,3,6,7-tetrahydro-1H-inden-1-yl]methanol has a molecular weight of 340.44 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 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-2-prop-2-enyl-2,3,6,7-tetrahydro-1H-inden-1-yl]methanol is sourced from PubChem (CID 91232310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).