N-benzyl-2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]ethanamine

C24H32FNO — CID 72711948

IUPACN-benzyl-2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]ethanamine
SMILESCCC1(CC)CC(CCNCc2ccccc2)(c2ccc(F)cc2)CCO1
InChIInChI=1S/C24H32FNO/c1-3-24(4-2)19-23(15-17-27-24,21-10-12-22(25)13-11-21)14-16-26-18-20-8-6-5-7-9-20/h5-13,26H,3-4,14-19H2,1-2H3
InChIKeySTWFUAGIYHEJBN-UHFFFAOYSA-N
MW369.52 g/mol
LogP5.61
Rot. Bonds8

About N-benzyl-2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]ethanamine

N-benzyl-2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]ethanamine (PubChem CID 72711948) has the molecular formula C24H32FNO and a molecular weight of 369.52 g/mol. Its IUPAC name is N-benzyl-2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]ethanamine.

Molecular Properties

Compound NameN-benzyl-2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]ethanamine
PubChem CID72711948
Molecular FormulaC24H32FNO
Molecular Weight369.52 g/mol
Exact Mass369.25
IUPAC NameN-benzyl-2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]ethanamine
SMILESCCC1(CC)CC(CCNCc2ccccc2)(c2ccc(F)cc2)CCO1
InChIInChI=1S/C24H32FNO/c1-3-24(4-2)19-23(15-17-27-24,21-10-12-22(25)13-11-21)14-16-26-18-20-8-6-5-7-9-20/h5-13,26H,3-4,14-19H2,1-2H3
InChIKeySTWFUAGIYHEJBN-UHFFFAOYSA-N
XLogP5.61
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.52
LogP ≤ 55.61
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-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]ethanamine?
The IUPAC name of N-benzyl-2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]ethanamine (CID 72711948) is N-benzyl-2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]ethanamine.
What is the SMILES notation for N-benzyl-2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]ethanamine?
The canonical SMILES for N-benzyl-2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]ethanamine is CCC1(CC)CC(CCNCc2ccccc2)(c2ccc(F)cc2)CCO1.
What is the InChIKey of N-benzyl-2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]ethanamine?
The InChIKey is STWFUAGIYHEJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FNO/c1-3-24(4-2)19-23(15-17-27-24,21-10-12-22(25)13-11-21)14-16-26-18-20-8-6-5-7-9-20/h5-13,26H,3-4,14-19H2,1-2H3.
What are the key properties of N-benzyl-2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]ethanamine?
N-benzyl-2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]ethanamine has a molecular weight of 369.52 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]ethanamine is sourced from PubChem (CID 72711948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).