1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dimethylpyrrole-2,5-diol

C9H9F6NO3 — CID 91287767

IUPAC1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dimethylpyrrole-2,5-diol
SMILESCc1c(C)c(O)n(C(O)(C(F)(F)F)C(F)(F)F)c1O
InChIInChI=1S/C9H9F6NO3/c1-3-4(2)6(18)16(5(3)17)7(19,8(10,11)12)9(13,14)15/h17-19H,1-2H3
InChIKeyUMDBWNXNLSNGEZ-UHFFFAOYSA-N
MW293.16 g/mol
LogP2.29
Rot. Bonds1

About 1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dimethylpyrrole-2,5-diol

1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dimethylpyrrole-2,5-diol (PubChem CID 91287767) has the molecular formula C9H9F6NO3 and a molecular weight of 293.16 g/mol. Its IUPAC name is 1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dimethylpyrrole-2,5-diol.

Molecular Properties

Compound Name1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dimethylpyrrole-2,5-diol
PubChem CID91287767
Molecular FormulaC9H9F6NO3
Molecular Weight293.16 g/mol
Exact Mass293.05
IUPAC Name1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dimethylpyrrole-2,5-diol
SMILESCc1c(C)c(O)n(C(O)(C(F)(F)F)C(F)(F)F)c1O
InChIInChI=1S/C9H9F6NO3/c1-3-4(2)6(18)16(5(3)17)7(19,8(10,11)12)9(13,14)15/h17-19H,1-2H3
InChIKeyUMDBWNXNLSNGEZ-UHFFFAOYSA-N
XLogP2.29
TPSA65.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dimethylpyrrole-2,5-diol with MolForge

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Related Compounds

3,4-Dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-2,5-diol
CID 90855816
3,4-Dimethyl-1-(trifluoromethyl)pyrrole-2,5-diol
CID 90883535
(2,5-Dihydroxy-3,4-dimethylpyrrol-1-yl) trifluoromethanesulfonate
CID 91561493
3-Ethenyl-1,4-dimethylpyrrole-2,5-diol
CID 53865610
1-(Hydroxymethyl)-3,4-dimethylpyrrole-2,5-diol
CID 54194747
1,3,4-Trimethylpyrrole-2,5-diol
CID 54321733
3,4-Dimethyl-1-propan-2-ylpyrrole-2,5-diol
CID 90692852
1-(3,3-Dimethylbutyl)-3,4-dimethylpyrrole-2,5-diol
CID 90750204
3,4-Bis(ethenyl)-1-methylpyrrole-2,5-diol
CID 91057267
1-Chloro-3,4-dimethylpyrrole-2,5-diol
CID 91100060
1-(2-Hydroxyethyl)-3,4-dimethylpyrrole-2,5-diol
CID 91300917
1-Methoxy-3,4-dimethylpyrrole-2,5-diol
CID 91357511

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dimethylpyrrole-2,5-diol?
The IUPAC name of 1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dimethylpyrrole-2,5-diol (CID 91287767) is 1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dimethylpyrrole-2,5-diol.
What is the SMILES notation for 1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dimethylpyrrole-2,5-diol?
The canonical SMILES for 1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dimethylpyrrole-2,5-diol is Cc1c(C)c(O)n(C(O)(C(F)(F)F)C(F)(F)F)c1O.
What is the InChIKey of 1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dimethylpyrrole-2,5-diol?
The InChIKey is UMDBWNXNLSNGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F6NO3/c1-3-4(2)6(18)16(5(3)17)7(19,8(10,11)12)9(13,14)15/h17-19H,1-2H3.
What are the key properties of 1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dimethylpyrrole-2,5-diol?
1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dimethylpyrrole-2,5-diol has a molecular weight of 293.16 g/mol, XLogP of 2.29, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dimethylpyrrole-2,5-diol is sourced from PubChem (CID 91287767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).