N-benzyl-2-[9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethanamine

C24H30FNO — CID 72711950

IUPACN-benzyl-2-[9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethanamine
SMILESFc1ccc(C2(CCNCc3ccccc3)CCOC3(CCCC3)C2)cc1
InChIInChI=1S/C24H30FNO/c25-22-10-8-21(9-11-22)23(14-16-26-18-20-6-2-1-3-7-20)15-17-27-24(19-23)12-4-5-13-24/h1-3,6-11,26H,4-5,12-19H2
InChIKeyNBXSEADGQTYSNU-UHFFFAOYSA-N
MW367.51 g/mol
LogP5.37
Rot. Bonds6

About N-benzyl-2-[9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethanamine

N-benzyl-2-[9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethanamine (PubChem CID 72711950) has the molecular formula C24H30FNO and a molecular weight of 367.51 g/mol. Its IUPAC name is N-benzyl-2-[9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethanamine.

Molecular Properties

Compound NameN-benzyl-2-[9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethanamine
PubChem CID72711950
Molecular FormulaC24H30FNO
Molecular Weight367.51 g/mol
Exact Mass367.23
IUPAC NameN-benzyl-2-[9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethanamine
SMILESFc1ccc(C2(CCNCc3ccccc3)CCOC3(CCCC3)C2)cc1
InChIInChI=1S/C24H30FNO/c25-22-10-8-21(9-11-22)23(14-16-26-18-20-6-2-1-3-7-20)15-17-27-24(19-23)12-4-5-13-24/h1-3,6-11,26H,4-5,12-19H2
InChIKeyNBXSEADGQTYSNU-UHFFFAOYSA-N
XLogP5.37
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.51
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The IUPAC name of N-benzyl-2-[9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethanamine (CID 72711950) is N-benzyl-2-[9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethanamine.
What is the SMILES notation for N-benzyl-2-[9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The canonical SMILES for N-benzyl-2-[9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethanamine is Fc1ccc(C2(CCNCc3ccccc3)CCOC3(CCCC3)C2)cc1.
What is the InChIKey of N-benzyl-2-[9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The InChIKey is NBXSEADGQTYSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FNO/c25-22-10-8-21(9-11-22)23(14-16-26-18-20-6-2-1-3-7-20)15-17-27-24(19-23)12-4-5-13-24/h1-3,6-11,26H,4-5,12-19H2.
What are the key properties of N-benzyl-2-[9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethanamine?
N-benzyl-2-[9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethanamine has a molecular weight of 367.51 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethanamine is sourced from PubChem (CID 72711950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).