[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]amino]phosphonic acid

C6H5F6N2O4PS — CID 87308442

IUPAC[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]amino]phosphonic acid
SMILESO=P(O)(O)Nc1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1
InChIInChI=1S/C6H5F6N2O4PS/c7-5(8,9)4(15,6(10,11)12)2-1-13-3(20-2)14-19(16,17)18/h1,15H,(H3,13,14,16,17,18)
InChIKeyKMKSEBQHQPPSLI-UHFFFAOYSA-N
MW346.15 g/mol
LogP1.96
Rot. Bonds3

About [[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]amino]phosphonic acid

[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]amino]phosphonic acid (PubChem CID 87308442) has the molecular formula C6H5F6N2O4PS and a molecular weight of 346.15 g/mol. Its IUPAC name is [[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]amino]phosphonic acid.

Molecular Properties

Compound Name[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]amino]phosphonic acid
PubChem CID87308442
Molecular FormulaC6H5F6N2O4PS
Molecular Weight346.15 g/mol
Exact Mass345.96
IUPAC Name[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]amino]phosphonic acid
SMILESO=P(O)(O)Nc1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1
InChIInChI=1S/C6H5F6N2O4PS/c7-5(8,9)4(15,6(10,11)12)2-1-13-3(20-2)14-19(16,17)18/h1,15H,(H3,13,14,16,17,18)
InChIKeyKMKSEBQHQPPSLI-UHFFFAOYSA-N
XLogP1.96
TPSA102.68 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.15
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-(2-Amino-1,3-thiazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 2318066
2-(2-Aminothiazol-5-yl)propan-2-ol
CID 45121757
Diethyl 5-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]-1,3-thiazol-2-yl-amidophosphate
CID 57644083
2-[2-(Butylamino)-1,3-thiazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 86591941
N-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]formamide
CID 87544007
1-(2-Amino-1,3-thiazol-5-yl)-2,2,2-trifluoroethanol
CID 87904345
[5-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]urea
CID 140535762
1,1,1,3,3,3-Hexafluoro-2-[2-(methylamino)-1,3-thiazol-5-yl]propan-2-ol
CID 142157351
3-Amino-2-(2-amino-1,3-thiazol-5-yl)-1,1,1-trifluoropropan-2-ol
CID 47003444
(2R)-3-amino-2-(2-amino-1,3-thiazol-5-yl)-1,1,1-trifluoropropan-2-ol
CID 51922098
(2S)-3-amino-2-(2-amino-1,3-thiazol-5-yl)-1,1,1-trifluoropropan-2-ol
CID 51922100
1,1,1,3,3,3-Hexafluoro-2-[2-(phosphonatoamino)-1,3-thiazol-5-yl]propan-2-ol
CID 154081468

Frequently Asked Questions

What is the IUPAC name of [[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]amino]phosphonic acid?
The IUPAC name of [[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]amino]phosphonic acid (CID 87308442) is [[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]amino]phosphonic acid.
What is the SMILES notation for [[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]amino]phosphonic acid?
The canonical SMILES for [[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]amino]phosphonic acid is O=P(O)(O)Nc1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1.
What is the InChIKey of [[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]amino]phosphonic acid?
The InChIKey is KMKSEBQHQPPSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F6N2O4PS/c7-5(8,9)4(15,6(10,11)12)2-1-13-3(20-2)14-19(16,17)18/h1,15H,(H3,13,14,16,17,18).
What are the key properties of [[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]amino]phosphonic acid?
[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]amino]phosphonic acid has a molecular weight of 346.15 g/mol, XLogP of 1.96, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]amino]phosphonic acid is sourced from PubChem (CID 87308442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).