(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[3-(trifluoromethyl)anilino]oxane-3,4-diol

C13H16F3NO4 — CID 167408449

IUPAC(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[3-(trifluoromethyl)anilino]oxane-3,4-diol
SMILESOC[C@H]1OC[C@H](Nc2cccc(C(F)(F)F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H16F3NO4/c14-13(15,16)7-2-1-3-8(4-7)17-9-6-21-10(5-18)12(20)11(9)19/h1-4,9-12,17-20H,5-6H2/t9-,10+,11+,12-/m0/s1
InChIKeyVBPQWZYHOSSSQP-QCNOEVLYSA-N
MW307.27 g/mol
LogP0.60
Rot. Bonds3

About (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[3-(trifluoromethyl)anilino]oxane-3,4-diol

(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[3-(trifluoromethyl)anilino]oxane-3,4-diol (PubChem CID 167408449) has the molecular formula C13H16F3NO4 and a molecular weight of 307.27 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[3-(trifluoromethyl)anilino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[3-(trifluoromethyl)anilino]oxane-3,4-diol
PubChem CID167408449
Molecular FormulaC13H16F3NO4
Molecular Weight307.27 g/mol
Exact Mass307.10
IUPAC Name(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[3-(trifluoromethyl)anilino]oxane-3,4-diol
SMILESOC[C@H]1OC[C@H](Nc2cccc(C(F)(F)F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H16F3NO4/c14-13(15,16)7-2-1-3-8(4-7)17-9-6-21-10(5-18)12(20)11(9)19/h1-4,9-12,17-20H,5-6H2/t9-,10+,11+,12-/m0/s1
InChIKeyVBPQWZYHOSSSQP-QCNOEVLYSA-N
XLogP0.60
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 95552
N-(4-Methylphenyl)hexopyranosylamine
CID 275780
6-Deoxy-N-(3,4-dimethylphenyl)hexopyranosylamine
CID 3095722
N-(4-methylphenyl)-1-deoxyfructosylamine
CID 130183
N-(4-Tolyl)-D-glucosylamine
CID 193651
2-Propanol, 1-(2-propynyloxy)-3-(alpha,alpha,alpha-trifluoro-m-toluidino)-
CID 211597
(2S,3S,4R,5R)-5-[(dimethylamino)methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol
CID 28961944
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-4-(3-methylanilino)oxane-3,5-diol
CID 155510720
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methoxy-4-(3-methylanilino)oxane-3,5-diol
CID 155538998
N-p-Fluorophenyl-D-glucosylamine-
CID 171384019
(2R,3S,4S)-5-(3,4-dimethylanilino)pentane-1,2,3,4-tetrol
CID 6541435
(2R,3S,4R,5R)-2-[(4-methylanilino)methyl]oxane-2,3,4,5-tetrol
CID 7529495

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[3-(trifluoromethyl)anilino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[3-(trifluoromethyl)anilino]oxane-3,4-diol (CID 167408449) is (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[3-(trifluoromethyl)anilino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[3-(trifluoromethyl)anilino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[3-(trifluoromethyl)anilino]oxane-3,4-diol is OC[C@H]1OC[C@H](Nc2cccc(C(F)(F)F)c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[3-(trifluoromethyl)anilino]oxane-3,4-diol?
The InChIKey is VBPQWZYHOSSSQP-QCNOEVLYSA-N. The full InChI is InChI=1S/C13H16F3NO4/c14-13(15,16)7-2-1-3-8(4-7)17-9-6-21-10(5-18)12(20)11(9)19/h1-4,9-12,17-20H,5-6H2/t9-,10+,11+,12-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[3-(trifluoromethyl)anilino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[3-(trifluoromethyl)anilino]oxane-3,4-diol has a molecular weight of 307.27 g/mol, XLogP of 0.60, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[3-(trifluoromethyl)anilino]oxane-3,4-diol is sourced from PubChem (CID 167408449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).