(2S,3R,4S,5R)-2-[4-[chloro(difluoro)methoxy]anilino]oxane-3,4,5-triol

C12H14ClF2NO5 — CID 124767321

IUPAC(2S,3R,4S,5R)-2-[4-[chloro(difluoro)methoxy]anilino]oxane-3,4,5-triol
SMILESO[C@@H]1[C@@H](O)[C@@H](Nc2ccc(OC(F)(F)Cl)cc2)OC[C@H]1O
InChIInChI=1S/C12H14ClF2NO5/c13-12(14,15)21-7-3-1-6(2-4-7)16-11-10(19)9(18)8(17)5-20-11/h1-4,8-11,16-19H,5H2/t8-,9+,10-,11+/m1/s1
InChIKeyGFWPUCQINPBNKT-YTWAJWBKSA-N
MW325.70 g/mol
LogP0.71
Rot. Bonds4

About (2S,3R,4S,5R)-2-[4-[chloro(difluoro)methoxy]anilino]oxane-3,4,5-triol

(2S,3R,4S,5R)-2-[4-[chloro(difluoro)methoxy]anilino]oxane-3,4,5-triol (PubChem CID 124767321) has the molecular formula C12H14ClF2NO5 and a molecular weight of 325.70 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[4-[chloro(difluoro)methoxy]anilino]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-[4-[chloro(difluoro)methoxy]anilino]oxane-3,4,5-triol
PubChem CID124767321
Molecular FormulaC12H14ClF2NO5
Molecular Weight325.70 g/mol
Exact Mass325.05
IUPAC Name(2S,3R,4S,5R)-2-[4-[chloro(difluoro)methoxy]anilino]oxane-3,4,5-triol
SMILESO[C@@H]1[C@@H](O)[C@@H](Nc2ccc(OC(F)(F)Cl)cc2)OC[C@H]1O
InChIInChI=1S/C12H14ClF2NO5/c13-12(14,15)21-7-3-1-6(2-4-7)16-11-10(19)9(18)8(17)5-20-11/h1-4,8-11,16-19H,5H2/t8-,9+,10-,11+/m1/s1
InChIKeyGFWPUCQINPBNKT-YTWAJWBKSA-N
XLogP0.71
TPSA91.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.70
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3S,4R,5R)-2-anilinooxane-3,4,5-triol
CID 22887314
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-(trifluoromethoxy)anilino]oxane-3,4,5-triol
CID 7123854
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[4-(trifluoromethoxy)anilino]oxane-3,4,5-triol
CID 706168
trans-(1S,2S)-2-[4-(trifluoromethoxy)anilino]cyclopentan-1-ol
CID 102732976
4-[chloro(difluoro)methoxy]phenol
CID 13253418
1-[chloro(difluoro)methoxy]-4-fluorobenzene
CID 15681633
(2S,3R,4R,5R)-2-[3-[hydroxy(oxido)amino]anilino]oxane-3,4,5-triol
CID 163181390
(5S)-N-[4-[chloro(difluoro)methoxy]phenyl]-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 705034
N-[4-(trifluoromethoxy)phenyl]thian-4-amine
CID 43511277
7,7-dimethyl-N-[4-(trifluoromethoxy)phenyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64872042
N-(4,4-difluorocyclohexyl)-4-(trifluoromethoxy)aniline
CID 177312690
N-(2-methylcyclopentyl)-4-(trifluoromethoxy)aniline
CID 65046957

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-[4-[chloro(difluoro)methoxy]anilino]oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R)-2-[4-[chloro(difluoro)methoxy]anilino]oxane-3,4,5-triol (CID 124767321) is (2S,3R,4S,5R)-2-[4-[chloro(difluoro)methoxy]anilino]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R)-2-[4-[chloro(difluoro)methoxy]anilino]oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R)-2-[4-[chloro(difluoro)methoxy]anilino]oxane-3,4,5-triol is O[C@@H]1[C@@H](O)[C@@H](Nc2ccc(OC(F)(F)Cl)cc2)OC[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R)-2-[4-[chloro(difluoro)methoxy]anilino]oxane-3,4,5-triol?
The InChIKey is GFWPUCQINPBNKT-YTWAJWBKSA-N. The full InChI is InChI=1S/C12H14ClF2NO5/c13-12(14,15)21-7-3-1-6(2-4-7)16-11-10(19)9(18)8(17)5-20-11/h1-4,8-11,16-19H,5H2/t8-,9+,10-,11+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-[4-[chloro(difluoro)methoxy]anilino]oxane-3,4,5-triol?
(2S,3R,4S,5R)-2-[4-[chloro(difluoro)methoxy]anilino]oxane-3,4,5-triol has a molecular weight of 325.70 g/mol, XLogP of 0.71, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-[4-[chloro(difluoro)methoxy]anilino]oxane-3,4,5-triol is sourced from PubChem (CID 124767321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).