[(2R,5S)-5-[4-(5-fluoro-2-methoxyphenyl)butyl]oxolan-2-yl]methanamine

C16H24FNO2 — CID 44590728

IUPAC[(2R,5S)-5-[4-(5-fluoro-2-methoxyphenyl)butyl]oxolan-2-yl]methanamine
SMILESCOc1ccc(F)cc1CCCC[C@H]1CC[C@H](CN)O1
InChIInChI=1S/C16H24FNO2/c1-19-16-9-6-13(17)10-12(16)4-2-3-5-14-7-8-15(11-18)20-14/h6,9-10,14-15H,2-5,7-8,11,18H2,1H3/t14-,15+/m0/s1
InChIKeyXPMTXFPUXPYNCB-LSDHHAIUSA-N
MW281.37 g/mol
LogP3.05
Rot. Bonds7

About [(2R,5S)-5-[4-(5-fluoro-2-methoxyphenyl)butyl]oxolan-2-yl]methanamine

[(2R,5S)-5-[4-(5-fluoro-2-methoxyphenyl)butyl]oxolan-2-yl]methanamine (PubChem CID 44590728) has the molecular formula C16H24FNO2 and a molecular weight of 281.37 g/mol. Its IUPAC name is [(2R,5S)-5-[4-(5-fluoro-2-methoxyphenyl)butyl]oxolan-2-yl]methanamine.

Molecular Properties

Compound Name[(2R,5S)-5-[4-(5-fluoro-2-methoxyphenyl)butyl]oxolan-2-yl]methanamine
PubChem CID44590728
Molecular FormulaC16H24FNO2
Molecular Weight281.37 g/mol
Exact Mass281.18
IUPAC Name[(2R,5S)-5-[4-(5-fluoro-2-methoxyphenyl)butyl]oxolan-2-yl]methanamine
SMILESCOc1ccc(F)cc1CCCC[C@H]1CC[C@H](CN)O1
InChIInChI=1S/C16H24FNO2/c1-19-16-9-6-13(17)10-12(16)4-2-3-5-14-7-8-15(11-18)20-14/h6,9-10,14-15H,2-5,7-8,11,18H2,1H3/t14-,15+/m0/s1
InChIKeyXPMTXFPUXPYNCB-LSDHHAIUSA-N
XLogP3.05
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.37
LogP ≤ 53.05
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 [(2R,5S)-5-[4-(5-fluoro-2-methoxyphenyl)butyl]oxolan-2-yl]methanamine?
The IUPAC name of [(2R,5S)-5-[4-(5-fluoro-2-methoxyphenyl)butyl]oxolan-2-yl]methanamine (CID 44590728) is [(2R,5S)-5-[4-(5-fluoro-2-methoxyphenyl)butyl]oxolan-2-yl]methanamine.
What is the SMILES notation for [(2R,5S)-5-[4-(5-fluoro-2-methoxyphenyl)butyl]oxolan-2-yl]methanamine?
The canonical SMILES for [(2R,5S)-5-[4-(5-fluoro-2-methoxyphenyl)butyl]oxolan-2-yl]methanamine is COc1ccc(F)cc1CCCC[C@H]1CC[C@H](CN)O1.
What is the InChIKey of [(2R,5S)-5-[4-(5-fluoro-2-methoxyphenyl)butyl]oxolan-2-yl]methanamine?
The InChIKey is XPMTXFPUXPYNCB-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H24FNO2/c1-19-16-9-6-13(17)10-12(16)4-2-3-5-14-7-8-15(11-18)20-14/h6,9-10,14-15H,2-5,7-8,11,18H2,1H3/t14-,15+/m0/s1.
What are the key properties of [(2R,5S)-5-[4-(5-fluoro-2-methoxyphenyl)butyl]oxolan-2-yl]methanamine?
[(2R,5S)-5-[4-(5-fluoro-2-methoxyphenyl)butyl]oxolan-2-yl]methanamine has a molecular weight of 281.37 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-5-[4-(5-fluoro-2-methoxyphenyl)butyl]oxolan-2-yl]methanamine is sourced from PubChem (CID 44590728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).