1-[3,5-bis(trifluoromethyl)phenyl]-3-methylpyrrole-2,5-diol

C13H9F6NO2 — CID 54427695

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-methylpyrrole-2,5-diol
SMILESCc1cc(O)n(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1O
InChIInChI=1S/C13H9F6NO2/c1-6-2-10(21)20(11(6)22)9-4-7(12(14,15)16)3-8(5-9)13(17,18)19/h2-5,21-22H,1H3
InChIKeyWFHBEPNMEBJLKG-UHFFFAOYSA-N
MW325.21 g/mol
LogP4.23
Rot. Bonds1

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-methylpyrrole-2,5-diol

1-[3,5-bis(trifluoromethyl)phenyl]-3-methylpyrrole-2,5-diol (PubChem CID 54427695) has the molecular formula C13H9F6NO2 and a molecular weight of 325.21 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-methylpyrrole-2,5-diol.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-methylpyrrole-2,5-diol
PubChem CID54427695
Molecular FormulaC13H9F6NO2
Molecular Weight325.21 g/mol
Exact Mass325.05
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-methylpyrrole-2,5-diol
SMILESCc1cc(O)n(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1O
InChIInChI=1S/C13H9F6NO2/c1-6-2-10(21)20(11(6)22)9-4-7(12(14,15)16)3-8(5-9)13(17,18)19/h2-5,21-22H,1H3
InChIKeyWFHBEPNMEBJLKG-UHFFFAOYSA-N
XLogP4.23
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrole-2,5-diol
CID 91433845
1-Methyl-3-phenylpyrrole-2,5-diol
CID 53881854
1-(4-Methylphenyl)pyrrole-2,5-diol
CID 90898575
1-(2-Tert-butylphenyl)pyrrole-2,5-diol
CID 90922955
1-(3-Methylphenyl)pyrrole-2,5-diol
CID 91072733
3-(Bromomethyl)-1-(2-fluorophenyl)pyrrole-2,5-diol
CID 53639945
1-(4-Bromo-3-methylphenyl)-3-(fluoromethyl)pyrrole-2,5-diol
CID 53657619
3-(Fluoromethyl)-1-(4-methylphenyl)pyrrole-2,5-diol
CID 53672260
1-(4-Fluoro-2-methylphenyl)-3-(iodomethyl)pyrrole-2,5-diol
CID 53678754
3-(Chloromethyl)-1-(5-fluoro-2-methylphenyl)pyrrole-2,5-diol
CID 53686893
3-(Bromomethyl)-1-(2,5-difluorophenyl)pyrrole-2,5-diol
CID 53714754
1-[3-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol
CID 53740704

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-methylpyrrole-2,5-diol?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-methylpyrrole-2,5-diol (CID 54427695) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-methylpyrrole-2,5-diol.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-methylpyrrole-2,5-diol?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-methylpyrrole-2,5-diol is Cc1cc(O)n(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1O.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-methylpyrrole-2,5-diol?
The InChIKey is WFHBEPNMEBJLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F6NO2/c1-6-2-10(21)20(11(6)22)9-4-7(12(14,15)16)3-8(5-9)13(17,18)19/h2-5,21-22H,1H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-methylpyrrole-2,5-diol?
1-[3,5-bis(trifluoromethyl)phenyl]-3-methylpyrrole-2,5-diol has a molecular weight of 325.21 g/mol, XLogP of 4.23, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-methylpyrrole-2,5-diol is sourced from PubChem (CID 54427695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).