N-(4-fluorophenyl)-6-methanimidoyl-7a-methylspiro[2,3,6,7-tetrahydroindene-1,1'-cyclohexane]-5-imine

C22H27FN2 — CID 91086526

IUPACN-(4-fluorophenyl)-6-methanimidoyl-7a-methylspiro[2,3,6,7-tetrahydroindene-1,1'-cyclohexane]-5-imine
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC21CCCCC1
InChIInChI=1S/C22H27FN2/c1-21-14-16(15-24)20(25-19-7-5-18(23)6-8-19)13-17(21)9-12-22(21)10-3-2-4-11-22/h5-8,13,15-16,24H,2-4,9-12,14H2,1H3/b24-15+,25-20+
InChIKeyZQMSNKGJRZYNJX-CACOIOFQSA-N
MW338.47 g/mol
LogP6.24
Rot. Bonds2

About N-(4-fluorophenyl)-6-methanimidoyl-7a-methylspiro[2,3,6,7-tetrahydroindene-1,1'-cyclohexane]-5-imine

N-(4-fluorophenyl)-6-methanimidoyl-7a-methylspiro[2,3,6,7-tetrahydroindene-1,1'-cyclohexane]-5-imine (PubChem CID 91086526) has the molecular formula C22H27FN2 and a molecular weight of 338.47 g/mol. Its IUPAC name is N-(4-fluorophenyl)-6-methanimidoyl-7a-methylspiro[2,3,6,7-tetrahydroindene-1,1'-cyclohexane]-5-imine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-6-methanimidoyl-7a-methylspiro[2,3,6,7-tetrahydroindene-1,1'-cyclohexane]-5-imine
PubChem CID91086526
Molecular FormulaC22H27FN2
Molecular Weight338.47 g/mol
Exact Mass338.22
IUPAC NameN-(4-fluorophenyl)-6-methanimidoyl-7a-methylspiro[2,3,6,7-tetrahydroindene-1,1'-cyclohexane]-5-imine
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC21CCCCC1
InChIInChI=1S/C22H27FN2/c1-21-14-16(15-24)20(25-19-7-5-18(23)6-8-19)13-17(21)9-12-22(21)10-3-2-4-11-22/h5-8,13,15-16,24H,2-4,9-12,14H2,1H3/b24-15+,25-20+
InChIKeyZQMSNKGJRZYNJX-CACOIOFQSA-N
XLogP6.24
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.47
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-6-methanimidoyl-7a-methylspiro[2,3,6,7-tetrahydroindene-1,1'-cyclohexane]-5-imine?
The IUPAC name of N-(4-fluorophenyl)-6-methanimidoyl-7a-methylspiro[2,3,6,7-tetrahydroindene-1,1'-cyclohexane]-5-imine (CID 91086526) is N-(4-fluorophenyl)-6-methanimidoyl-7a-methylspiro[2,3,6,7-tetrahydroindene-1,1'-cyclohexane]-5-imine.
What is the SMILES notation for N-(4-fluorophenyl)-6-methanimidoyl-7a-methylspiro[2,3,6,7-tetrahydroindene-1,1'-cyclohexane]-5-imine?
The canonical SMILES for N-(4-fluorophenyl)-6-methanimidoyl-7a-methylspiro[2,3,6,7-tetrahydroindene-1,1'-cyclohexane]-5-imine is [H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC21CCCCC1.
What is the InChIKey of N-(4-fluorophenyl)-6-methanimidoyl-7a-methylspiro[2,3,6,7-tetrahydroindene-1,1'-cyclohexane]-5-imine?
The InChIKey is ZQMSNKGJRZYNJX-CACOIOFQSA-N. The full InChI is InChI=1S/C22H27FN2/c1-21-14-16(15-24)20(25-19-7-5-18(23)6-8-19)13-17(21)9-12-22(21)10-3-2-4-11-22/h5-8,13,15-16,24H,2-4,9-12,14H2,1H3/b24-15+,25-20+.
What are the key properties of N-(4-fluorophenyl)-6-methanimidoyl-7a-methylspiro[2,3,6,7-tetrahydroindene-1,1'-cyclohexane]-5-imine?
N-(4-fluorophenyl)-6-methanimidoyl-7a-methylspiro[2,3,6,7-tetrahydroindene-1,1'-cyclohexane]-5-imine has a molecular weight of 338.47 g/mol, XLogP of 6.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-6-methanimidoyl-7a-methylspiro[2,3,6,7-tetrahydroindene-1,1'-cyclohexane]-5-imine is sourced from PubChem (CID 91086526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).