(2R,3S,4S)-4-(2,6-difluoroanilino)-2-(hydroxymethyl)oxan-3-ol

C12H15F2NO3 — CID 129012160

IUPAC(2R,3S,4S)-4-(2,6-difluoroanilino)-2-(hydroxymethyl)oxan-3-ol
SMILESOC[C@H]1OCC[C@H](Nc2c(F)cccc2F)[C@@H]1O
InChIInChI=1S/C12H15F2NO3/c13-7-2-1-3-8(14)11(7)15-9-4-5-18-10(6-16)12(9)17/h1-3,9-10,12,15-17H,4-6H2/t9-,10+,12-/m0/s1
InChIKeyOEPAPRCUOVIBGZ-UMNHJUIQSA-N
MW259.25 g/mol
LogP0.89
Rot. Bonds3

About (2R,3S,4S)-4-(2,6-difluoroanilino)-2-(hydroxymethyl)oxan-3-ol

(2R,3S,4S)-4-(2,6-difluoroanilino)-2-(hydroxymethyl)oxan-3-ol (PubChem CID 129012160) has the molecular formula C12H15F2NO3 and a molecular weight of 259.25 g/mol. Its IUPAC name is (2R,3S,4S)-4-(2,6-difluoroanilino)-2-(hydroxymethyl)oxan-3-ol.

Molecular Properties

Compound Name(2R,3S,4S)-4-(2,6-difluoroanilino)-2-(hydroxymethyl)oxan-3-ol
PubChem CID129012160
Molecular FormulaC12H15F2NO3
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Name(2R,3S,4S)-4-(2,6-difluoroanilino)-2-(hydroxymethyl)oxan-3-ol
SMILESOC[C@H]1OCC[C@H](Nc2c(F)cccc2F)[C@@H]1O
InChIInChI=1S/C12H15F2NO3/c13-7-2-1-3-8(14)11(7)15-9-4-5-18-10(6-16)12(9)17/h1-3,9-10,12,15-17H,4-6H2/t9-,10+,12-/m0/s1
InChIKeyOEPAPRCUOVIBGZ-UMNHJUIQSA-N
XLogP0.89
TPSA61.72 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 ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-4-(2,6-difluoroanilino)-2-(hydroxymethyl)oxan-3-ol?
The IUPAC name of (2R,3S,4S)-4-(2,6-difluoroanilino)-2-(hydroxymethyl)oxan-3-ol (CID 129012160) is (2R,3S,4S)-4-(2,6-difluoroanilino)-2-(hydroxymethyl)oxan-3-ol.
What is the SMILES notation for (2R,3S,4S)-4-(2,6-difluoroanilino)-2-(hydroxymethyl)oxan-3-ol?
The canonical SMILES for (2R,3S,4S)-4-(2,6-difluoroanilino)-2-(hydroxymethyl)oxan-3-ol is OC[C@H]1OCC[C@H](Nc2c(F)cccc2F)[C@@H]1O.
What is the InChIKey of (2R,3S,4S)-4-(2,6-difluoroanilino)-2-(hydroxymethyl)oxan-3-ol?
The InChIKey is OEPAPRCUOVIBGZ-UMNHJUIQSA-N. The full InChI is InChI=1S/C12H15F2NO3/c13-7-2-1-3-8(14)11(7)15-9-4-5-18-10(6-16)12(9)17/h1-3,9-10,12,15-17H,4-6H2/t9-,10+,12-/m0/s1.
What are the key properties of (2R,3S,4S)-4-(2,6-difluoroanilino)-2-(hydroxymethyl)oxan-3-ol?
(2R,3S,4S)-4-(2,6-difluoroanilino)-2-(hydroxymethyl)oxan-3-ol has a molecular weight of 259.25 g/mol, XLogP of 0.89, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-4-(2,6-difluoroanilino)-2-(hydroxymethyl)oxan-3-ol is sourced from PubChem (CID 129012160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).