1-(3-fluorophenyl)-N-[2-[3-[2-[(3-fluorophenyl)methylideneamino]ethyl]-1-adamantyl]ethyl]methanimine

C28H32F2N2 — CID 11812112

IUPAC1-(3-fluorophenyl)-N-[2-[3-[2-[(3-fluorophenyl)methylideneamino]ethyl]-1-adamantyl]ethyl]methanimine
SMILESFc1cccc(/C=N/CCC23CC4CC(C2)CC(CC/N=C/c2cccc(F)c2)(C4)C3)c1
InChIInChI=1S/C28H32F2N2/c29-25-5-1-3-21(12-25)18-31-9-7-27-14-23-11-24(15-27)17-28(16-23,20-27)8-10-32-19-22-4-2-6-26(30)13-22/h1-6,12-13,18-19,23-24H,7-11,14-17,20H2/b31-18+,32-19+
InChIKeyANCOEYFJCQMWNS-QCPYDNSOSA-N
MW434.57 g/mol
LogP6.87
Rot. Bonds8

About 1-(3-fluorophenyl)-N-[2-[3-[2-[(3-fluorophenyl)methylideneamino]ethyl]-1-adamantyl]ethyl]methanimine

1-(3-fluorophenyl)-N-[2-[3-[2-[(3-fluorophenyl)methylideneamino]ethyl]-1-adamantyl]ethyl]methanimine (PubChem CID 11812112) has the molecular formula C28H32F2N2 and a molecular weight of 434.57 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-N-[2-[3-[2-[(3-fluorophenyl)methylideneamino]ethyl]-1-adamantyl]ethyl]methanimine.

Molecular Properties

Compound Name1-(3-fluorophenyl)-N-[2-[3-[2-[(3-fluorophenyl)methylideneamino]ethyl]-1-adamantyl]ethyl]methanimine
PubChem CID11812112
Molecular FormulaC28H32F2N2
Molecular Weight434.57 g/mol
Exact Mass434.25
IUPAC Name1-(3-fluorophenyl)-N-[2-[3-[2-[(3-fluorophenyl)methylideneamino]ethyl]-1-adamantyl]ethyl]methanimine
SMILESFc1cccc(/C=N/CCC23CC4CC(C2)CC(CC/N=C/c2cccc(F)c2)(C4)C3)c1
InChIInChI=1S/C28H32F2N2/c29-25-5-1-3-21(12-25)18-31-9-7-27-14-23-11-24(15-27)17-28(16-23,20-27)8-10-32-19-22-4-2-6-26(30)13-22/h1-6,12-13,18-19,23-24H,7-11,14-17,20H2/b31-18+,32-19+
InChIKeyANCOEYFJCQMWNS-QCPYDNSOSA-N
XLogP6.87
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.57
LogP ≤ 56.87
H-Bond Donors ≤ 50
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 1-(3-fluorophenyl)-N-[2-[3-[2-[(3-fluorophenyl)methylideneamino]ethyl]-1-adamantyl]ethyl]methanimine?
The IUPAC name of 1-(3-fluorophenyl)-N-[2-[3-[2-[(3-fluorophenyl)methylideneamino]ethyl]-1-adamantyl]ethyl]methanimine (CID 11812112) is 1-(3-fluorophenyl)-N-[2-[3-[2-[(3-fluorophenyl)methylideneamino]ethyl]-1-adamantyl]ethyl]methanimine.
What is the SMILES notation for 1-(3-fluorophenyl)-N-[2-[3-[2-[(3-fluorophenyl)methylideneamino]ethyl]-1-adamantyl]ethyl]methanimine?
The canonical SMILES for 1-(3-fluorophenyl)-N-[2-[3-[2-[(3-fluorophenyl)methylideneamino]ethyl]-1-adamantyl]ethyl]methanimine is Fc1cccc(/C=N/CCC23CC4CC(C2)CC(CC/N=C/c2cccc(F)c2)(C4)C3)c1.
What is the InChIKey of 1-(3-fluorophenyl)-N-[2-[3-[2-[(3-fluorophenyl)methylideneamino]ethyl]-1-adamantyl]ethyl]methanimine?
The InChIKey is ANCOEYFJCQMWNS-QCPYDNSOSA-N. The full InChI is InChI=1S/C28H32F2N2/c29-25-5-1-3-21(12-25)18-31-9-7-27-14-23-11-24(15-27)17-28(16-23,20-27)8-10-32-19-22-4-2-6-26(30)13-22/h1-6,12-13,18-19,23-24H,7-11,14-17,20H2/b31-18+,32-19+.
What are the key properties of 1-(3-fluorophenyl)-N-[2-[3-[2-[(3-fluorophenyl)methylideneamino]ethyl]-1-adamantyl]ethyl]methanimine?
1-(3-fluorophenyl)-N-[2-[3-[2-[(3-fluorophenyl)methylideneamino]ethyl]-1-adamantyl]ethyl]methanimine has a molecular weight of 434.57 g/mol, XLogP of 6.87, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-N-[2-[3-[2-[(3-fluorophenyl)methylideneamino]ethyl]-1-adamantyl]ethyl]methanimine is sourced from PubChem (CID 11812112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).