[(3S,4S)-3-fluoro-4-methoxyhexan-2-yl]benzene

C13H19FO — CID 166439835

IUPAC[(3S,4S)-3-fluoro-4-methoxyhexan-2-yl]benzene
SMILESCC[C@H](OC)[C@@H](F)C(C)c1ccccc1
InChIInChI=1S/C13H19FO/c1-4-12(15-3)13(14)10(2)11-8-6-5-7-9-11/h5-10,12-13H,4H2,1-3H3/t10?,12-,13-/m0/s1
InChIKeyUQUHYXROLUZXBB-OLPBLLBXSA-N
MW210.29 g/mol
LogP3.55
Rot. Bonds5

About [(3S,4S)-3-fluoro-4-methoxyhexan-2-yl]benzene

[(3S,4S)-3-fluoro-4-methoxyhexan-2-yl]benzene (PubChem CID 166439835) has the molecular formula C13H19FO and a molecular weight of 210.29 g/mol. Its IUPAC name is [(3S,4S)-3-fluoro-4-methoxyhexan-2-yl]benzene.

Molecular Properties

Compound Name[(3S,4S)-3-fluoro-4-methoxyhexan-2-yl]benzene
PubChem CID166439835
Molecular FormulaC13H19FO
Molecular Weight210.29 g/mol
Exact Mass210.14
IUPAC Name[(3S,4S)-3-fluoro-4-methoxyhexan-2-yl]benzene
SMILESCC[C@H](OC)[C@@H](F)C(C)c1ccccc1
InChIInChI=1S/C13H19FO/c1-4-12(15-3)13(14)10(2)11-8-6-5-7-9-11/h5-10,12-13H,4H2,1-3H3/t10?,12-,13-/m0/s1
InChIKeyUQUHYXROLUZXBB-OLPBLLBXSA-N
XLogP3.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.29
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-fluoro-4-methoxyhexan-2-yl]benzene?
The IUPAC name of [(3S,4S)-3-fluoro-4-methoxyhexan-2-yl]benzene (CID 166439835) is [(3S,4S)-3-fluoro-4-methoxyhexan-2-yl]benzene.
What is the SMILES notation for [(3S,4S)-3-fluoro-4-methoxyhexan-2-yl]benzene?
The canonical SMILES for [(3S,4S)-3-fluoro-4-methoxyhexan-2-yl]benzene is CC[C@H](OC)[C@@H](F)C(C)c1ccccc1.
What is the InChIKey of [(3S,4S)-3-fluoro-4-methoxyhexan-2-yl]benzene?
The InChIKey is UQUHYXROLUZXBB-OLPBLLBXSA-N. The full InChI is InChI=1S/C13H19FO/c1-4-12(15-3)13(14)10(2)11-8-6-5-7-9-11/h5-10,12-13H,4H2,1-3H3/t10?,12-,13-/m0/s1.
What are the key properties of [(3S,4S)-3-fluoro-4-methoxyhexan-2-yl]benzene?
[(3S,4S)-3-fluoro-4-methoxyhexan-2-yl]benzene has a molecular weight of 210.29 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-fluoro-4-methoxyhexan-2-yl]benzene is sourced from PubChem (CID 166439835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).