2-[(2S)-5-(3-fluoro-6-methoxycyclohexen-1-yl)oxolan-2-yl]ethanamine

C13H22FNO2 — CID 69477708

IUPAC2-[(2S)-5-(3-fluoro-6-methoxycyclohexen-1-yl)oxolan-2-yl]ethanamine
SMILESCOC1CCC(F)C=C1C1CC[C@@H](CCN)O1
InChIInChI=1S/C13H22FNO2/c1-16-12-4-2-9(14)8-11(12)13-5-3-10(17-13)6-7-15/h8-10,12-13H,2-7,15H2,1H3/t9?,10-,12?,13?/m0/s1
InChIKeyLOKOZHLQNXCTGU-GFWJOYCYSA-N
MW243.32 g/mol
LogP1.96
Rot. Bonds4

About 2-[(2S)-5-(3-fluoro-6-methoxycyclohexen-1-yl)oxolan-2-yl]ethanamine

2-[(2S)-5-(3-fluoro-6-methoxycyclohexen-1-yl)oxolan-2-yl]ethanamine (PubChem CID 69477708) has the molecular formula C13H22FNO2 and a molecular weight of 243.32 g/mol. Its IUPAC name is 2-[(2S)-5-(3-fluoro-6-methoxycyclohexen-1-yl)oxolan-2-yl]ethanamine.

Molecular Properties

Compound Name2-[(2S)-5-(3-fluoro-6-methoxycyclohexen-1-yl)oxolan-2-yl]ethanamine
PubChem CID69477708
Molecular FormulaC13H22FNO2
Molecular Weight243.32 g/mol
Exact Mass243.16
IUPAC Name2-[(2S)-5-(3-fluoro-6-methoxycyclohexen-1-yl)oxolan-2-yl]ethanamine
SMILESCOC1CCC(F)C=C1C1CC[C@@H](CCN)O1
InChIInChI=1S/C13H22FNO2/c1-16-12-4-2-9(14)8-11(12)13-5-3-10(17-13)6-7-15/h8-10,12-13H,2-7,15H2,1H3/t9?,10-,12?,13?/m0/s1
InChIKeyLOKOZHLQNXCTGU-GFWJOYCYSA-N
XLogP1.96
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.32
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-5-(3-fluoro-6-methoxycyclohexen-1-yl)oxolan-2-yl]ethanamine?
The IUPAC name of 2-[(2S)-5-(3-fluoro-6-methoxycyclohexen-1-yl)oxolan-2-yl]ethanamine (CID 69477708) is 2-[(2S)-5-(3-fluoro-6-methoxycyclohexen-1-yl)oxolan-2-yl]ethanamine.
What is the SMILES notation for 2-[(2S)-5-(3-fluoro-6-methoxycyclohexen-1-yl)oxolan-2-yl]ethanamine?
The canonical SMILES for 2-[(2S)-5-(3-fluoro-6-methoxycyclohexen-1-yl)oxolan-2-yl]ethanamine is COC1CCC(F)C=C1C1CC[C@@H](CCN)O1.
What is the InChIKey of 2-[(2S)-5-(3-fluoro-6-methoxycyclohexen-1-yl)oxolan-2-yl]ethanamine?
The InChIKey is LOKOZHLQNXCTGU-GFWJOYCYSA-N. The full InChI is InChI=1S/C13H22FNO2/c1-16-12-4-2-9(14)8-11(12)13-5-3-10(17-13)6-7-15/h8-10,12-13H,2-7,15H2,1H3/t9?,10-,12?,13?/m0/s1.
What are the key properties of 2-[(2S)-5-(3-fluoro-6-methoxycyclohexen-1-yl)oxolan-2-yl]ethanamine?
2-[(2S)-5-(3-fluoro-6-methoxycyclohexen-1-yl)oxolan-2-yl]ethanamine has a molecular weight of 243.32 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-5-(3-fluoro-6-methoxycyclohexen-1-yl)oxolan-2-yl]ethanamine is sourced from PubChem (CID 69477708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).