2,2,2-trifluoro-1-(2-methyl-1,3-oxazol-4-yl)ethane-1,1-diol

C6H6F3NO3 — CID 122677820

IUPAC2,2,2-trifluoro-1-(2-methyl-1,3-oxazol-4-yl)ethane-1,1-diol
SMILESCc1nc(C(O)(O)C(F)(F)F)co1
InChIInChI=1S/C6H6F3NO3/c1-3-10-4(2-13-3)5(11,12)6(7,8)9/h2,11-12H,1H3
InChIKeyBHZCXIIEUUWGBS-UHFFFAOYSA-N
MW197.11 g/mol
LogP0.68
Rot. Bonds1

About 2,2,2-trifluoro-1-(2-methyl-1,3-oxazol-4-yl)ethane-1,1-diol

2,2,2-trifluoro-1-(2-methyl-1,3-oxazol-4-yl)ethane-1,1-diol (PubChem CID 122677820) has the molecular formula C6H6F3NO3 and a molecular weight of 197.11 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(2-methyl-1,3-oxazol-4-yl)ethane-1,1-diol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(2-methyl-1,3-oxazol-4-yl)ethane-1,1-diol
PubChem CID122677820
Molecular FormulaC6H6F3NO3
Molecular Weight197.11 g/mol
Exact Mass197.03
IUPAC Name2,2,2-trifluoro-1-(2-methyl-1,3-oxazol-4-yl)ethane-1,1-diol
SMILESCc1nc(C(O)(O)C(F)(F)F)co1
InChIInChI=1S/C6H6F3NO3/c1-3-10-4(2-13-3)5(11,12)6(7,8)9/h2,11-12H,1H3
InChIKeyBHZCXIIEUUWGBS-UHFFFAOYSA-N
XLogP0.68
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.11
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-Ethyl-2-(trifluoromethyl)-1,3-oxazole
CID 57674883
2-(3,3,3-Trifluoropropyl)oxazole-4-carboxylic acid
CID 65713433
(2-(1,1-Difluoroethyl)oxazol-4-yl)methanol
CID 67127967
2-(1,1-Difluoroethyl)-1,3-oxazole-4-carboxylic acid
CID 83854792
1-[2-(Difluoromethyl)-1,3-oxazol-4-yl]ethanone
CID 84764298
2-(1-Fluoroethyl)-1,3-oxazole-4-carboxylic acid
CID 90389428
2-Methyl-4-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazole
CID 118298960
[2-(Fluoromethyl)-1,3-oxazol-4-yl]methanol
CID 122423770
2,2,2-Trifluoro-1-(2-methyl-1,3-oxazol-4-yl)ethanol
CID 122677791
1,1,1-Trifluoro-2-(2-methyl-1,3-oxazol-4-yl)propan-2-ol
CID 122677819
2,2-Difluoro-1-(2-methyl-1,3-oxazol-4-yl)ethanol
CID 131498318
1-(2-Tert-butyl-1,3-oxazol-4-yl)-2,2-difluoropropan-1-ol
CID 135295963

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(2-methyl-1,3-oxazol-4-yl)ethane-1,1-diol?
The IUPAC name of 2,2,2-trifluoro-1-(2-methyl-1,3-oxazol-4-yl)ethane-1,1-diol (CID 122677820) is 2,2,2-trifluoro-1-(2-methyl-1,3-oxazol-4-yl)ethane-1,1-diol.
What is the SMILES notation for 2,2,2-trifluoro-1-(2-methyl-1,3-oxazol-4-yl)ethane-1,1-diol?
The canonical SMILES for 2,2,2-trifluoro-1-(2-methyl-1,3-oxazol-4-yl)ethane-1,1-diol is Cc1nc(C(O)(O)C(F)(F)F)co1.
What is the InChIKey of 2,2,2-trifluoro-1-(2-methyl-1,3-oxazol-4-yl)ethane-1,1-diol?
The InChIKey is BHZCXIIEUUWGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3NO3/c1-3-10-4(2-13-3)5(11,12)6(7,8)9/h2,11-12H,1H3.
What are the key properties of 2,2,2-trifluoro-1-(2-methyl-1,3-oxazol-4-yl)ethane-1,1-diol?
2,2,2-trifluoro-1-(2-methyl-1,3-oxazol-4-yl)ethane-1,1-diol has a molecular weight of 197.11 g/mol, XLogP of 0.68, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(2-methyl-1,3-oxazol-4-yl)ethane-1,1-diol is sourced from PubChem (CID 122677820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).