N-[4-(1-adamantyl)phenyl]-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanimine

C27H31FN2 — CID 126109573

IUPACN-[4-(1-adamantyl)phenyl]-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanimine
SMILESFc1cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)ccc1N1CCCC1
InChIInChI=1S/C27H31FN2/c28-25-14-19(3-8-26(25)30-9-1-2-10-30)18-29-24-6-4-23(5-7-24)27-15-20-11-21(16-27)13-22(12-20)17-27/h3-8,14,18,20-22H,1-2,9-13,15-17H2/b29-18+
InChIKeyXNQABJQNWHNGFG-RDRPBHBLSA-N
MW402.56 g/mol
LogP6.64
Rot. Bonds4

About N-[4-(1-adamantyl)phenyl]-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanimine

N-[4-(1-adamantyl)phenyl]-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanimine (PubChem CID 126109573) has the molecular formula C27H31FN2 and a molecular weight of 402.56 g/mol. Its IUPAC name is N-[4-(1-adamantyl)phenyl]-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanimine.

Molecular Properties

Compound NameN-[4-(1-adamantyl)phenyl]-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanimine
PubChem CID126109573
Molecular FormulaC27H31FN2
Molecular Weight402.56 g/mol
Exact Mass402.25
IUPAC NameN-[4-(1-adamantyl)phenyl]-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanimine
SMILESFc1cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)ccc1N1CCCC1
InChIInChI=1S/C27H31FN2/c28-25-14-19(3-8-26(25)30-9-1-2-10-30)18-29-24-6-4-23(5-7-24)27-15-20-11-21(16-27)13-22(12-20)17-27/h3-8,14,18,20-22H,1-2,9-13,15-17H2/b29-18+
InChIKeyXNQABJQNWHNGFG-RDRPBHBLSA-N
XLogP6.64
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.56
LogP ≤ 56.64
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 N-[4-(1-adamantyl)phenyl]-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanimine?
The IUPAC name of N-[4-(1-adamantyl)phenyl]-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanimine (CID 126109573) is N-[4-(1-adamantyl)phenyl]-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanimine.
What is the SMILES notation for N-[4-(1-adamantyl)phenyl]-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanimine?
The canonical SMILES for N-[4-(1-adamantyl)phenyl]-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanimine is Fc1cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)ccc1N1CCCC1.
What is the InChIKey of N-[4-(1-adamantyl)phenyl]-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanimine?
The InChIKey is XNQABJQNWHNGFG-RDRPBHBLSA-N. The full InChI is InChI=1S/C27H31FN2/c28-25-14-19(3-8-26(25)30-9-1-2-10-30)18-29-24-6-4-23(5-7-24)27-15-20-11-21(16-27)13-22(12-20)17-27/h3-8,14,18,20-22H,1-2,9-13,15-17H2/b29-18+.
What are the key properties of N-[4-(1-adamantyl)phenyl]-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanimine?
N-[4-(1-adamantyl)phenyl]-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanimine has a molecular weight of 402.56 g/mol, XLogP of 6.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantyl)phenyl]-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanimine is sourced from PubChem (CID 126109573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).