1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(fluoromethyl)pyrrole-2,5-diol

C12H8ClF4NO2 — CID 54207533

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(fluoromethyl)pyrrole-2,5-diol
SMILESOc1cc(CF)c(O)n1-c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C12H8ClF4NO2/c13-8-2-1-7(12(15,16)17)4-9(8)18-10(19)3-6(5-14)11(18)20/h1-4,19-20H,5H2
InChIKeyPTOWVWVDVJZAIE-UHFFFAOYSA-N
MW309.65 g/mol
LogP4.03
Rot. Bonds2

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(fluoromethyl)pyrrole-2,5-diol

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(fluoromethyl)pyrrole-2,5-diol (PubChem CID 54207533) has the molecular formula C12H8ClF4NO2 and a molecular weight of 309.65 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(fluoromethyl)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(fluoromethyl)pyrrole-2,5-diol
PubChem CID54207533
Molecular FormulaC12H8ClF4NO2
Molecular Weight309.65 g/mol
Exact Mass309.02
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(fluoromethyl)pyrrole-2,5-diol
SMILESOc1cc(CF)c(O)n1-c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C12H8ClF4NO2/c13-8-2-1-7(12(15,16)17)4-9(8)18-10(19)3-6(5-14)11(18)20/h1-4,19-20H,5H2
InChIKeyPTOWVWVDVJZAIE-UHFFFAOYSA-N
XLogP4.03
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.65
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(fluoromethyl)pyrrole-2,5-diol?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(fluoromethyl)pyrrole-2,5-diol (CID 54207533) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(fluoromethyl)pyrrole-2,5-diol.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(fluoromethyl)pyrrole-2,5-diol?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(fluoromethyl)pyrrole-2,5-diol is Oc1cc(CF)c(O)n1-c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(fluoromethyl)pyrrole-2,5-diol?
The InChIKey is PTOWVWVDVJZAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF4NO2/c13-8-2-1-7(12(15,16)17)4-9(8)18-10(19)3-6(5-14)11(18)20/h1-4,19-20H,5H2.
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(fluoromethyl)pyrrole-2,5-diol?
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(fluoromethyl)pyrrole-2,5-diol has a molecular weight of 309.65 g/mol, XLogP of 4.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(fluoromethyl)pyrrole-2,5-diol is sourced from PubChem (CID 54207533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).