[(2R,3S,4R)-4-amino-4-(2,3-difluorophenyl)-2-(hydroxymethyl)oxolan-3-yl]methanol

C12H15F2NO3 — CID 126659760

IUPAC[(2R,3S,4R)-4-amino-4-(2,3-difluorophenyl)-2-(hydroxymethyl)oxolan-3-yl]methanol
SMILESN[C@]1(c2cccc(F)c2F)CO[C@@H](CO)[C@@H]1CO
InChIInChI=1S/C12H15F2NO3/c13-9-3-1-2-7(11(9)14)12(15)6-18-10(5-17)8(12)4-16/h1-3,8,10,16-17H,4-6,15H2/t8-,10-,12-/m0/s1
InChIKeyFJKIFRVVPBSHNJ-PEXQALLHSA-N
MW259.25 g/mol
LogP0.12
Rot. Bonds3

About [(2R,3S,4R)-4-amino-4-(2,3-difluorophenyl)-2-(hydroxymethyl)oxolan-3-yl]methanol

[(2R,3S,4R)-4-amino-4-(2,3-difluorophenyl)-2-(hydroxymethyl)oxolan-3-yl]methanol (PubChem CID 126659760) has the molecular formula C12H15F2NO3 and a molecular weight of 259.25 g/mol. Its IUPAC name is [(2R,3S,4R)-4-amino-4-(2,3-difluorophenyl)-2-(hydroxymethyl)oxolan-3-yl]methanol.

Molecular Properties

Compound Name[(2R,3S,4R)-4-amino-4-(2,3-difluorophenyl)-2-(hydroxymethyl)oxolan-3-yl]methanol
PubChem CID126659760
Molecular FormulaC12H15F2NO3
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Name[(2R,3S,4R)-4-amino-4-(2,3-difluorophenyl)-2-(hydroxymethyl)oxolan-3-yl]methanol
SMILESN[C@]1(c2cccc(F)c2F)CO[C@@H](CO)[C@@H]1CO
InChIInChI=1S/C12H15F2NO3/c13-9-3-1-2-7(11(9)14)12(15)6-18-10(5-17)8(12)4-16/h1-3,8,10,16-17H,4-6,15H2/t8-,10-,12-/m0/s1
InChIKeyFJKIFRVVPBSHNJ-PEXQALLHSA-N
XLogP0.12
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-4-amino-4-(2,3-difluorophenyl)-2-(hydroxymethyl)oxolan-3-yl]methanol?
The IUPAC name of [(2R,3S,4R)-4-amino-4-(2,3-difluorophenyl)-2-(hydroxymethyl)oxolan-3-yl]methanol (CID 126659760) is [(2R,3S,4R)-4-amino-4-(2,3-difluorophenyl)-2-(hydroxymethyl)oxolan-3-yl]methanol.
What is the SMILES notation for [(2R,3S,4R)-4-amino-4-(2,3-difluorophenyl)-2-(hydroxymethyl)oxolan-3-yl]methanol?
The canonical SMILES for [(2R,3S,4R)-4-amino-4-(2,3-difluorophenyl)-2-(hydroxymethyl)oxolan-3-yl]methanol is N[C@]1(c2cccc(F)c2F)CO[C@@H](CO)[C@@H]1CO.
What is the InChIKey of [(2R,3S,4R)-4-amino-4-(2,3-difluorophenyl)-2-(hydroxymethyl)oxolan-3-yl]methanol?
The InChIKey is FJKIFRVVPBSHNJ-PEXQALLHSA-N. The full InChI is InChI=1S/C12H15F2NO3/c13-9-3-1-2-7(11(9)14)12(15)6-18-10(5-17)8(12)4-16/h1-3,8,10,16-17H,4-6,15H2/t8-,10-,12-/m0/s1.
What are the key properties of [(2R,3S,4R)-4-amino-4-(2,3-difluorophenyl)-2-(hydroxymethyl)oxolan-3-yl]methanol?
[(2R,3S,4R)-4-amino-4-(2,3-difluorophenyl)-2-(hydroxymethyl)oxolan-3-yl]methanol has a molecular weight of 259.25 g/mol, XLogP of 0.12, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-4-amino-4-(2,3-difluorophenyl)-2-(hydroxymethyl)oxolan-3-yl]methanol is sourced from PubChem (CID 126659760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).