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

C8H12F3NO6 — CID 172641852

IUPAC2,2,2-trifluoro-N-[(4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESO=C(NC1C(O)OC(CO)[C@@H](O)[C@H]1O)C(F)(F)F
InChIInChI=1S/C8H12F3NO6/c9-8(10,11)7(17)12-3-5(15)4(14)2(1-13)18-6(3)16/h2-6,13-16H,1H2,(H,12,17)/t2?,3?,4-,5+,6?/m1/s1
InChIKeyZXNYUXIMAXVSFN-QZGCUHCDSA-N
MW275.18 g/mol
LogP-2.54
Rot. Bonds2

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

2,2,2-trifluoro-N-[(4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 172641852) has the molecular formula C8H12F3NO6 and a molecular weight of 275.18 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID172641852
Molecular FormulaC8H12F3NO6
Molecular Weight275.18 g/mol
Exact Mass275.06
IUPAC Name2,2,2-trifluoro-N-[(4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESO=C(NC1C(O)OC(CO)[C@@H](O)[C@H]1O)C(F)(F)F
InChIInChI=1S/C8H12F3NO6/c9-8(10,11)7(17)12-3-5(15)4(14)2(1-13)18-6(3)16/h2-6,13-16H,1H2,(H,12,17)/t2?,3?,4-,5+,6?/m1/s1
InChIKeyZXNYUXIMAXVSFN-QZGCUHCDSA-N
XLogP-2.54
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 5-2.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

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
2,2,2-trifluoro-N-[(4R,5S)-2,4,5-trihydroxy-6-(trioxidanylmethyl)oxan-3-yl]acetamide
CID 90352182
2,2,2-trifluoro-N-[(2R,4R,5S)-2,4,5-trihydroxy-6-(oxidoperoxymethyl)oxan-3-yl]acetamide
CID 140650415
1-methyl-3-[(2R,3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea
CID 100567156
2-fluoro-N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 102170219
2-fluoro-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 12896786
[(3S,4R)-3,4,6-trihydroxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl hydrogen sulfate
CID 90352174
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 58718646
N-[(3S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 16757753
N-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11869611
N-[(2R,3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11861101

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 172641852) is 2,2,2-trifluoro-N-[(4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is O=C(NC1C(O)OC(CO)[C@@H](O)[C@H]1O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[(4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The InChIKey is ZXNYUXIMAXVSFN-QZGCUHCDSA-N. The full InChI is InChI=1S/C8H12F3NO6/c9-8(10,11)7(17)12-3-5(15)4(14)2(1-13)18-6(3)16/h2-6,13-16H,1H2,(H,12,17)/t2?,3?,4-,5+,6?/m1/s1.
What are the key properties of 2,2,2-trifluoro-N-[(4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
2,2,2-trifluoro-N-[(4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 275.18 g/mol, XLogP of -2.54, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 172641852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).