2,2,2-trifluoro-N-[(4R,5S)-2,4,5-trihydroxy-6-(trioxidanylmethyl)oxan-3-yl]acetamide

C8H12F3NO8 — CID 90352182

IUPAC2,2,2-trifluoro-N-[(4R,5S)-2,4,5-trihydroxy-6-(trioxidanylmethyl)oxan-3-yl]acetamide
SMILESO=C(NC1C(O)OC(COOO)[C@@H](O)[C@@H]1O)C(F)(F)F
InChIInChI=1S/C8H12F3NO8/c9-8(10,11)7(16)12-3-5(14)4(13)2(1-18-20-17)19-6(3)15/h2-6,13-15,17H,1H2,(H,12,16)/t2?,3?,4-,5-,6?/m1/s1
InChIKeyPXXXCGWDYKXRRY-BKAHITNQSA-N
MW307.18 g/mol
LogP-2.11
Rot. Bonds4

About 2,2,2-trifluoro-N-[(4R,5S)-2,4,5-trihydroxy-6-(trioxidanylmethyl)oxan-3-yl]acetamide

2,2,2-trifluoro-N-[(4R,5S)-2,4,5-trihydroxy-6-(trioxidanylmethyl)oxan-3-yl]acetamide (PubChem CID 90352182) has the molecular formula C8H12F3NO8 and a molecular weight of 307.18 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(4R,5S)-2,4,5-trihydroxy-6-(trioxidanylmethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(4R,5S)-2,4,5-trihydroxy-6-(trioxidanylmethyl)oxan-3-yl]acetamide
PubChem CID90352182
Molecular FormulaC8H12F3NO8
Molecular Weight307.18 g/mol
Exact Mass307.05
IUPAC Name2,2,2-trifluoro-N-[(4R,5S)-2,4,5-trihydroxy-6-(trioxidanylmethyl)oxan-3-yl]acetamide
SMILESO=C(NC1C(O)OC(COOO)[C@@H](O)[C@@H]1O)C(F)(F)F
InChIInChI=1S/C8H12F3NO8/c9-8(10,11)7(16)12-3-5(14)4(13)2(1-18-20-17)19-6(3)15/h2-6,13-15,17H,1H2,(H,12,16)/t2?,3?,4-,5-,6?/m1/s1
InChIKeyPXXXCGWDYKXRRY-BKAHITNQSA-N
XLogP-2.11
TPSA137.71 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 5-2.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-N-[(2R,4R,5S)-2,4,5-trihydroxy-6-(oxidoperoxymethyl)oxan-3-yl]acetamide
CID 140650415
[(3S,4R)-3,4,6-trihydroxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl hydrogen sulfate
CID 90352174
2,2,2-trifluoro-N-[(4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 172641852
N-[(2S,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl]-2,2,2-trifluoroacetamide
CID 171126171
2,2,2-trifluoro-N-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]acetamide
CID 51055827
2,2,2-trichloro-N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 129387737
[(3S,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl acetate
CID 135070648
N-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]-2,2,2-trifluoroacetamide
CID 138660653
[(2R,3R,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 46936841
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;2,2,2-trifluoro-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 131735068
N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(2-methoxyethoxymethyl)oxan-3-yl]butanamide
CID 139295558
methyl N-[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 140749767

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(4R,5S)-2,4,5-trihydroxy-6-(trioxidanylmethyl)oxan-3-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(4R,5S)-2,4,5-trihydroxy-6-(trioxidanylmethyl)oxan-3-yl]acetamide (CID 90352182) is 2,2,2-trifluoro-N-[(4R,5S)-2,4,5-trihydroxy-6-(trioxidanylmethyl)oxan-3-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(4R,5S)-2,4,5-trihydroxy-6-(trioxidanylmethyl)oxan-3-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(4R,5S)-2,4,5-trihydroxy-6-(trioxidanylmethyl)oxan-3-yl]acetamide is O=C(NC1C(O)OC(COOO)[C@@H](O)[C@@H]1O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[(4R,5S)-2,4,5-trihydroxy-6-(trioxidanylmethyl)oxan-3-yl]acetamide?
The InChIKey is PXXXCGWDYKXRRY-BKAHITNQSA-N. The full InChI is InChI=1S/C8H12F3NO8/c9-8(10,11)7(16)12-3-5(14)4(13)2(1-18-20-17)19-6(3)15/h2-6,13-15,17H,1H2,(H,12,16)/t2?,3?,4-,5-,6?/m1/s1.
What are the key properties of 2,2,2-trifluoro-N-[(4R,5S)-2,4,5-trihydroxy-6-(trioxidanylmethyl)oxan-3-yl]acetamide?
2,2,2-trifluoro-N-[(4R,5S)-2,4,5-trihydroxy-6-(trioxidanylmethyl)oxan-3-yl]acetamide has a molecular weight of 307.18 g/mol, XLogP of -2.11, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(4R,5S)-2,4,5-trihydroxy-6-(trioxidanylmethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 90352182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).