4-[4-[(1S,2S)-3-fluoro-1-methoxy-2-methylpropyl]phenyl]oxane

C16H23FO2 — CID 143418430

IUPAC4-[4-[(1S,2S)-3-fluoro-1-methoxy-2-methylpropyl]phenyl]oxane
SMILESCO[C@H](c1ccc(C2CCOCC2)cc1)[C@H](C)CF
InChIInChI=1S/C16H23FO2/c1-12(11-17)16(18-2)15-5-3-13(4-6-15)14-7-9-19-10-8-14/h3-6,12,14,16H,7-11H2,1-2H3/t12-,16+/m1/s1
InChIKeyZGLSDZIGMIVUMO-WBMJQRKESA-N
MW266.36 g/mol
LogP3.87
Rot. Bonds5

About 4-[4-[(1S,2S)-3-fluoro-1-methoxy-2-methylpropyl]phenyl]oxane

4-[4-[(1S,2S)-3-fluoro-1-methoxy-2-methylpropyl]phenyl]oxane (PubChem CID 143418430) has the molecular formula C16H23FO2 and a molecular weight of 266.36 g/mol. Its IUPAC name is 4-[4-[(1S,2S)-3-fluoro-1-methoxy-2-methylpropyl]phenyl]oxane.

Molecular Properties

Compound Name4-[4-[(1S,2S)-3-fluoro-1-methoxy-2-methylpropyl]phenyl]oxane
PubChem CID143418430
Molecular FormulaC16H23FO2
Molecular Weight266.36 g/mol
Exact Mass266.17
IUPAC Name4-[4-[(1S,2S)-3-fluoro-1-methoxy-2-methylpropyl]phenyl]oxane
SMILESCO[C@H](c1ccc(C2CCOCC2)cc1)[C@H](C)CF
InChIInChI=1S/C16H23FO2/c1-12(11-17)16(18-2)15-5-3-13(4-6-15)14-7-9-19-10-8-14/h3-6,12,14,16H,7-11H2,1-2H3/t12-,16+/m1/s1
InChIKeyZGLSDZIGMIVUMO-WBMJQRKESA-N
XLogP3.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S,2S)-3-fluoro-1-methoxy-2-methylpropyl]phenyl]oxane?
The IUPAC name of 4-[4-[(1S,2S)-3-fluoro-1-methoxy-2-methylpropyl]phenyl]oxane (CID 143418430) is 4-[4-[(1S,2S)-3-fluoro-1-methoxy-2-methylpropyl]phenyl]oxane.
What is the SMILES notation for 4-[4-[(1S,2S)-3-fluoro-1-methoxy-2-methylpropyl]phenyl]oxane?
The canonical SMILES for 4-[4-[(1S,2S)-3-fluoro-1-methoxy-2-methylpropyl]phenyl]oxane is CO[C@H](c1ccc(C2CCOCC2)cc1)[C@H](C)CF.
What is the InChIKey of 4-[4-[(1S,2S)-3-fluoro-1-methoxy-2-methylpropyl]phenyl]oxane?
The InChIKey is ZGLSDZIGMIVUMO-WBMJQRKESA-N. The full InChI is InChI=1S/C16H23FO2/c1-12(11-17)16(18-2)15-5-3-13(4-6-15)14-7-9-19-10-8-14/h3-6,12,14,16H,7-11H2,1-2H3/t12-,16+/m1/s1.
What are the key properties of 4-[4-[(1S,2S)-3-fluoro-1-methoxy-2-methylpropyl]phenyl]oxane?
4-[4-[(1S,2S)-3-fluoro-1-methoxy-2-methylpropyl]phenyl]oxane has a molecular weight of 266.36 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1S,2S)-3-fluoro-1-methoxy-2-methylpropyl]phenyl]oxane is sourced from PubChem (CID 143418430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).