2-[4-(4-fluorophenyl)-2,2,6,6-tetramethyloxan-4-yl]-N-(thiophen-3-ylmethyl)ethanamine

C22H30FNOS — CID 129158606

IUPAC2-[4-(4-fluorophenyl)-2,2,6,6-tetramethyloxan-4-yl]-N-(thiophen-3-ylmethyl)ethanamine
SMILESCC1(C)CC(CCNCc2ccsc2)(c2ccc(F)cc2)CC(C)(C)O1
InChIInChI=1S/C22H30FNOS/c1-20(2)15-22(16-21(3,4)25-20,18-5-7-19(23)8-6-18)10-11-24-13-17-9-12-26-14-17/h5-9,12,14,24H,10-11,13,15-16H2,1-4H3
InChIKeyFIPLOHDFWQZRPZ-UHFFFAOYSA-N
MW375.55 g/mol
LogP5.67
Rot. Bonds6

About 2-[4-(4-fluorophenyl)-2,2,6,6-tetramethyloxan-4-yl]-N-(thiophen-3-ylmethyl)ethanamine

2-[4-(4-fluorophenyl)-2,2,6,6-tetramethyloxan-4-yl]-N-(thiophen-3-ylmethyl)ethanamine (PubChem CID 129158606) has the molecular formula C22H30FNOS and a molecular weight of 375.55 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-2,2,6,6-tetramethyloxan-4-yl]-N-(thiophen-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-2,2,6,6-tetramethyloxan-4-yl]-N-(thiophen-3-ylmethyl)ethanamine
PubChem CID129158606
Molecular FormulaC22H30FNOS
Molecular Weight375.55 g/mol
Exact Mass375.20
IUPAC Name2-[4-(4-fluorophenyl)-2,2,6,6-tetramethyloxan-4-yl]-N-(thiophen-3-ylmethyl)ethanamine
SMILESCC1(C)CC(CCNCc2ccsc2)(c2ccc(F)cc2)CC(C)(C)O1
InChIInChI=1S/C22H30FNOS/c1-20(2)15-22(16-21(3,4)25-20,18-5-7-19(23)8-6-18)10-11-24-13-17-9-12-26-14-17/h5-9,12,14,24H,10-11,13,15-16H2,1-4H3
InChIKeyFIPLOHDFWQZRPZ-UHFFFAOYSA-N
XLogP5.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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-[4-(4-fluorophenyl)-2,2,6,6-tetramethyloxan-4-yl]-N-(thiophen-3-ylmethyl)ethanamine?
The IUPAC name of 2-[4-(4-fluorophenyl)-2,2,6,6-tetramethyloxan-4-yl]-N-(thiophen-3-ylmethyl)ethanamine (CID 129158606) is 2-[4-(4-fluorophenyl)-2,2,6,6-tetramethyloxan-4-yl]-N-(thiophen-3-ylmethyl)ethanamine.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-2,2,6,6-tetramethyloxan-4-yl]-N-(thiophen-3-ylmethyl)ethanamine?
The canonical SMILES for 2-[4-(4-fluorophenyl)-2,2,6,6-tetramethyloxan-4-yl]-N-(thiophen-3-ylmethyl)ethanamine is CC1(C)CC(CCNCc2ccsc2)(c2ccc(F)cc2)CC(C)(C)O1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-2,2,6,6-tetramethyloxan-4-yl]-N-(thiophen-3-ylmethyl)ethanamine?
The InChIKey is FIPLOHDFWQZRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FNOS/c1-20(2)15-22(16-21(3,4)25-20,18-5-7-19(23)8-6-18)10-11-24-13-17-9-12-26-14-17/h5-9,12,14,24H,10-11,13,15-16H2,1-4H3.
What are the key properties of 2-[4-(4-fluorophenyl)-2,2,6,6-tetramethyloxan-4-yl]-N-(thiophen-3-ylmethyl)ethanamine?
2-[4-(4-fluorophenyl)-2,2,6,6-tetramethyloxan-4-yl]-N-(thiophen-3-ylmethyl)ethanamine has a molecular weight of 375.55 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-2,2,6,6-tetramethyloxan-4-yl]-N-(thiophen-3-ylmethyl)ethanamine is sourced from PubChem (CID 129158606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).