N-benzyl-2-[4-(4-fluorophenyl)-1-oxaspiro[5.5]undecan-4-yl]ethanamine

C25H32FNO — CID 72711952

IUPACN-benzyl-2-[4-(4-fluorophenyl)-1-oxaspiro[5.5]undecan-4-yl]ethanamine
SMILESFc1ccc(C2(CCNCc3ccccc3)CCOC3(CCCCC3)C2)cc1
InChIInChI=1S/C25H32FNO/c26-23-11-9-22(10-12-23)24(15-17-27-19-21-7-3-1-4-8-21)16-18-28-25(20-24)13-5-2-6-14-25/h1,3-4,7-12,27H,2,5-6,13-20H2
InChIKeyMWIZPYXPWIRFRN-UHFFFAOYSA-N
MW381.54 g/mol
LogP5.76
Rot. Bonds6

About N-benzyl-2-[4-(4-fluorophenyl)-1-oxaspiro[5.5]undecan-4-yl]ethanamine

N-benzyl-2-[4-(4-fluorophenyl)-1-oxaspiro[5.5]undecan-4-yl]ethanamine (PubChem CID 72711952) has the molecular formula C25H32FNO and a molecular weight of 381.54 g/mol. Its IUPAC name is N-benzyl-2-[4-(4-fluorophenyl)-1-oxaspiro[5.5]undecan-4-yl]ethanamine.

Molecular Properties

Compound NameN-benzyl-2-[4-(4-fluorophenyl)-1-oxaspiro[5.5]undecan-4-yl]ethanamine
PubChem CID72711952
Molecular FormulaC25H32FNO
Molecular Weight381.54 g/mol
Exact Mass381.25
IUPAC NameN-benzyl-2-[4-(4-fluorophenyl)-1-oxaspiro[5.5]undecan-4-yl]ethanamine
SMILESFc1ccc(C2(CCNCc3ccccc3)CCOC3(CCCCC3)C2)cc1
InChIInChI=1S/C25H32FNO/c26-23-11-9-22(10-12-23)24(15-17-27-19-21-7-3-1-4-8-21)16-18-28-25(20-24)13-5-2-6-14-25/h1,3-4,7-12,27H,2,5-6,13-20H2
InChIKeyMWIZPYXPWIRFRN-UHFFFAOYSA-N
XLogP5.76
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.54
LogP ≤ 55.76
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-[4-(4-fluorophenyl)-1-oxaspiro[5.5]undecan-4-yl]ethanamine?
The IUPAC name of N-benzyl-2-[4-(4-fluorophenyl)-1-oxaspiro[5.5]undecan-4-yl]ethanamine (CID 72711952) is N-benzyl-2-[4-(4-fluorophenyl)-1-oxaspiro[5.5]undecan-4-yl]ethanamine.
What is the SMILES notation for N-benzyl-2-[4-(4-fluorophenyl)-1-oxaspiro[5.5]undecan-4-yl]ethanamine?
The canonical SMILES for N-benzyl-2-[4-(4-fluorophenyl)-1-oxaspiro[5.5]undecan-4-yl]ethanamine is Fc1ccc(C2(CCNCc3ccccc3)CCOC3(CCCCC3)C2)cc1.
What is the InChIKey of N-benzyl-2-[4-(4-fluorophenyl)-1-oxaspiro[5.5]undecan-4-yl]ethanamine?
The InChIKey is MWIZPYXPWIRFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FNO/c26-23-11-9-22(10-12-23)24(15-17-27-19-21-7-3-1-4-8-21)16-18-28-25(20-24)13-5-2-6-14-25/h1,3-4,7-12,27H,2,5-6,13-20H2.
What are the key properties of N-benzyl-2-[4-(4-fluorophenyl)-1-oxaspiro[5.5]undecan-4-yl]ethanamine?
N-benzyl-2-[4-(4-fluorophenyl)-1-oxaspiro[5.5]undecan-4-yl]ethanamine has a molecular weight of 381.54 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-(4-fluorophenyl)-1-oxaspiro[5.5]undecan-4-yl]ethanamine is sourced from PubChem (CID 72711952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).