[3-fluoro-5-[(1S,2R)-1,2,3-trimethoxypropyl]phenyl]methanol

C13H19FO4 — CID 22855754

IUPAC[3-fluoro-5-[(1S,2R)-1,2,3-trimethoxypropyl]phenyl]methanol
SMILESCOC[C@@H](OC)[C@@H](OC)c1cc(F)cc(CO)c1
InChIInChI=1S/C13H19FO4/c1-16-8-12(17-2)13(18-3)10-4-9(7-15)5-11(14)6-10/h4-6,12-13,15H,7-8H2,1-3H3/t12-,13+/m1/s1
InChIKeyNRTDDMDTBOXPMH-OLZOCXBDSA-N
MW258.29 g/mol
LogP1.67
Rot. Bonds7

About [3-fluoro-5-[(1S,2R)-1,2,3-trimethoxypropyl]phenyl]methanol

[3-fluoro-5-[(1S,2R)-1,2,3-trimethoxypropyl]phenyl]methanol (PubChem CID 22855754) has the molecular formula C13H19FO4 and a molecular weight of 258.29 g/mol. Its IUPAC name is [3-fluoro-5-[(1S,2R)-1,2,3-trimethoxypropyl]phenyl]methanol.

Molecular Properties

Compound Name[3-fluoro-5-[(1S,2R)-1,2,3-trimethoxypropyl]phenyl]methanol
PubChem CID22855754
Molecular FormulaC13H19FO4
Molecular Weight258.29 g/mol
Exact Mass258.13
IUPAC Name[3-fluoro-5-[(1S,2R)-1,2,3-trimethoxypropyl]phenyl]methanol
SMILESCOC[C@@H](OC)[C@@H](OC)c1cc(F)cc(CO)c1
InChIInChI=1S/C13H19FO4/c1-16-8-12(17-2)13(18-3)10-4-9(7-15)5-11(14)6-10/h4-6,12-13,15H,7-8H2,1-3H3/t12-,13+/m1/s1
InChIKeyNRTDDMDTBOXPMH-OLZOCXBDSA-N
XLogP1.67
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-[(1S,2R)-1,2,3-trimethoxypropyl]phenyl]methanol?
The IUPAC name of [3-fluoro-5-[(1S,2R)-1,2,3-trimethoxypropyl]phenyl]methanol (CID 22855754) is [3-fluoro-5-[(1S,2R)-1,2,3-trimethoxypropyl]phenyl]methanol.
What is the SMILES notation for [3-fluoro-5-[(1S,2R)-1,2,3-trimethoxypropyl]phenyl]methanol?
The canonical SMILES for [3-fluoro-5-[(1S,2R)-1,2,3-trimethoxypropyl]phenyl]methanol is COC[C@@H](OC)[C@@H](OC)c1cc(F)cc(CO)c1.
What is the InChIKey of [3-fluoro-5-[(1S,2R)-1,2,3-trimethoxypropyl]phenyl]methanol?
The InChIKey is NRTDDMDTBOXPMH-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H19FO4/c1-16-8-12(17-2)13(18-3)10-4-9(7-15)5-11(14)6-10/h4-6,12-13,15H,7-8H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of [3-fluoro-5-[(1S,2R)-1,2,3-trimethoxypropyl]phenyl]methanol?
[3-fluoro-5-[(1S,2R)-1,2,3-trimethoxypropyl]phenyl]methanol has a molecular weight of 258.29 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-[(1S,2R)-1,2,3-trimethoxypropyl]phenyl]methanol is sourced from PubChem (CID 22855754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).