2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]-N-(thiophen-3-ylmethyl)ethanamine

C22H30FNOS — CID 129158573

IUPAC2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]-N-(thiophen-3-ylmethyl)ethanamine
SMILESCCC1(CC)CC(CCNCc2ccsc2)(c2ccc(F)cc2)CCO1
InChIInChI=1S/C22H30FNOS/c1-3-22(4-2)17-21(11-13-25-22,19-5-7-20(23)8-6-19)10-12-24-15-18-9-14-26-16-18/h5-9,14,16,24H,3-4,10-13,15,17H2,1-2H3
InChIKeyQCOXXWGQEPGYPO-UHFFFAOYSA-N
MW375.55 g/mol
LogP5.67
Rot. Bonds8

About 2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]-N-(thiophen-3-ylmethyl)ethanamine

2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]-N-(thiophen-3-ylmethyl)ethanamine (PubChem CID 129158573) has the molecular formula C22H30FNOS and a molecular weight of 375.55 g/mol. Its IUPAC name is 2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]-N-(thiophen-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]-N-(thiophen-3-ylmethyl)ethanamine
PubChem CID129158573
Molecular FormulaC22H30FNOS
Molecular Weight375.55 g/mol
Exact Mass375.20
IUPAC Name2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]-N-(thiophen-3-ylmethyl)ethanamine
SMILESCCC1(CC)CC(CCNCc2ccsc2)(c2ccc(F)cc2)CCO1
InChIInChI=1S/C22H30FNOS/c1-3-22(4-2)17-21(11-13-25-22,19-5-7-20(23)8-6-19)10-12-24-15-18-9-14-26-16-18/h5-9,14,16,24H,3-4,10-13,15,17H2,1-2H3
InChIKeyQCOXXWGQEPGYPO-UHFFFAOYSA-N
XLogP5.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.55
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]-N-(thiophen-3-ylmethyl)ethanamine?
The IUPAC name of 2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]-N-(thiophen-3-ylmethyl)ethanamine (CID 129158573) is 2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]-N-(thiophen-3-ylmethyl)ethanamine.
What is the SMILES notation for 2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]-N-(thiophen-3-ylmethyl)ethanamine?
The canonical SMILES for 2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]-N-(thiophen-3-ylmethyl)ethanamine is CCC1(CC)CC(CCNCc2ccsc2)(c2ccc(F)cc2)CCO1.
What is the InChIKey of 2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]-N-(thiophen-3-ylmethyl)ethanamine?
The InChIKey is QCOXXWGQEPGYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FNOS/c1-3-22(4-2)17-21(11-13-25-22,19-5-7-20(23)8-6-19)10-12-24-15-18-9-14-26-16-18/h5-9,14,16,24H,3-4,10-13,15,17H2,1-2H3.
What are the key properties of 2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]-N-(thiophen-3-ylmethyl)ethanamine?
2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]-N-(thiophen-3-ylmethyl)ethanamine has a molecular weight of 375.55 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]-N-(thiophen-3-ylmethyl)ethanamine is sourced from PubChem (CID 129158573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).