2-[(9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine

C21H26FNO2S — CID 166631922

IUPAC2-[(9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine
SMILESFc1ccc([C@]2(CCNCc3cccs3)CCOC3(CCOC3)C2)cc1
InChIInChI=1S/C21H26FNO2S/c22-18-5-3-17(4-6-18)20(7-10-23-14-19-2-1-13-26-19)8-12-25-21(15-20)9-11-24-16-21/h1-6,13,23H,7-12,14-16H2/t20-,21?/m1/s1
InChIKeyZJABXICBTCIMFX-VQCQRNETSA-N
MW375.51 g/mol
LogP4.27
Rot. Bonds6

About 2-[(9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine

2-[(9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine (PubChem CID 166631922) has the molecular formula C21H26FNO2S and a molecular weight of 375.51 g/mol. Its IUPAC name is 2-[(9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-[(9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine
PubChem CID166631922
Molecular FormulaC21H26FNO2S
Molecular Weight375.51 g/mol
Exact Mass375.17
IUPAC Name2-[(9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine
SMILESFc1ccc([C@]2(CCNCc3cccs3)CCOC3(CCOC3)C2)cc1
InChIInChI=1S/C21H26FNO2S/c22-18-5-3-17(4-6-18)20(7-10-23-14-19-2-1-13-26-19)8-12-25-21(15-20)9-11-24-16-21/h1-6,13,23H,7-12,14-16H2/t20-,21?/m1/s1
InChIKeyZJABXICBTCIMFX-VQCQRNETSA-N
XLogP4.27
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5,6-dihydro-4H-cyclopenta[c]thiophen-3-ylmethyl)-2-[(9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine
CID 166636606
US11124523, Example (+)-15
CID 155054233
US11124523, Example (+)-4
CID 155054286
N-{2-[2-isopropyl-4-(4-methylphenyl)tetrahydro-2H-pyran-4-yl]ethyl}-1-(2-thienyl)ethanamine
CID 2965335
2-[(9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 166633097
N-(1,3-dihydrothieno[3,4-c]furan-4-ylmethyl)-2-[(9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine
CID 166634281
US11124523, Example (+)-13
CID 146843737
US11124523, Example (+)-3
CID 147402305
US11124523, Example (+)-12
CID 149107221
US11124523, Example (+)-14
CID 155054284
N-[[3-(4-fluorophenyl)oxolan-3-yl]methyl]-2-thiophen-2-ylethanamine
CID 45219700
(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propan-1-amine
CID 123374453

Frequently Asked Questions

What is the IUPAC name of 2-[(9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine?
The IUPAC name of 2-[(9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine (CID 166631922) is 2-[(9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine.
What is the SMILES notation for 2-[(9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine?
The canonical SMILES for 2-[(9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine is Fc1ccc([C@]2(CCNCc3cccs3)CCOC3(CCOC3)C2)cc1.
What is the InChIKey of 2-[(9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine?
The InChIKey is ZJABXICBTCIMFX-VQCQRNETSA-N. The full InChI is InChI=1S/C21H26FNO2S/c22-18-5-3-17(4-6-18)20(7-10-23-14-19-2-1-13-26-19)8-12-25-21(15-20)9-11-24-16-21/h1-6,13,23H,7-12,14-16H2/t20-,21?/m1/s1.
What are the key properties of 2-[(9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine?
2-[(9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine has a molecular weight of 375.51 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine is sourced from PubChem (CID 166631922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).