(2R,3R,4S,5R,6R)-4-(3,4-difluoroanilino)-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol

C13H17F2NO5 — CID 155518319

IUPAC(2R,3R,4S,5R,6R)-4-(3,4-difluoroanilino)-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol
SMILESCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](Nc2ccc(F)c(F)c2)[C@H]1O
InChIInChI=1S/C13H17F2NO5/c1-20-13-12(19)10(11(18)9(5-17)21-13)16-6-2-3-7(14)8(15)4-6/h2-4,9-13,16-19H,5H2,1H3/t9-,10+,11+,12-,13-/m1/s1
InChIKeyIFOPJPSUWILUOL-KSSYENDESA-N
MW305.28 g/mol
LogP-0.17
Rot. Bonds4

About (2R,3R,4S,5R,6R)-4-(3,4-difluoroanilino)-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol

(2R,3R,4S,5R,6R)-4-(3,4-difluoroanilino)-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol (PubChem CID 155518319) has the molecular formula C13H17F2NO5 and a molecular weight of 305.28 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-4-(3,4-difluoroanilino)-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-4-(3,4-difluoroanilino)-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol
PubChem CID155518319
Molecular FormulaC13H17F2NO5
Molecular Weight305.28 g/mol
Exact Mass305.11
IUPAC Name(2R,3R,4S,5R,6R)-4-(3,4-difluoroanilino)-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol
SMILESCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](Nc2ccc(F)c(F)c2)[C@H]1O
InChIInChI=1S/C13H17F2NO5/c1-20-13-12(19)10(11(18)9(5-17)21-13)16-6-2-3-7(14)8(15)4-6/h2-4,9-13,16-19H,5H2,1H3/t9-,10+,11+,12-,13-/m1/s1
InChIKeyIFOPJPSUWILUOL-KSSYENDESA-N
XLogP-0.17
TPSA91.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-4-(3,4-difluoroanilino)-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol?
The IUPAC name of (2R,3R,4S,5R,6R)-4-(3,4-difluoroanilino)-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol (CID 155518319) is (2R,3R,4S,5R,6R)-4-(3,4-difluoroanilino)-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-4-(3,4-difluoroanilino)-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol?
The canonical SMILES for (2R,3R,4S,5R,6R)-4-(3,4-difluoroanilino)-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol is CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](Nc2ccc(F)c(F)c2)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6R)-4-(3,4-difluoroanilino)-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol?
The InChIKey is IFOPJPSUWILUOL-KSSYENDESA-N. The full InChI is InChI=1S/C13H17F2NO5/c1-20-13-12(19)10(11(18)9(5-17)21-13)16-6-2-3-7(14)8(15)4-6/h2-4,9-13,16-19H,5H2,1H3/t9-,10+,11+,12-,13-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-4-(3,4-difluoroanilino)-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol?
(2R,3R,4S,5R,6R)-4-(3,4-difluoroanilino)-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol has a molecular weight of 305.28 g/mol, XLogP of -0.17, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-4-(3,4-difluoroanilino)-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol is sourced from PubChem (CID 155518319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).