1-(4-fluoro-2-methylphenyl)-3-(trifluoromethoxymethyl)pyrrole

C13H11F4NO — CID 142630066

IUPAC1-(4-fluoro-2-methylphenyl)-3-(trifluoromethoxymethyl)pyrrole
SMILESCc1cc(F)ccc1-n1ccc(COC(F)(F)F)c1
InChIInChI=1S/C13H11F4NO/c1-9-6-11(14)2-3-12(9)18-5-4-10(7-18)8-19-13(15,16)17/h2-7H,8H2,1H3
InChIKeyKSFLFPZAOYIAAQ-UHFFFAOYSA-N
MW273.23 g/mol
LogP3.96
Rot. Bonds3

About 1-(4-fluoro-2-methylphenyl)-3-(trifluoromethoxymethyl)pyrrole

1-(4-fluoro-2-methylphenyl)-3-(trifluoromethoxymethyl)pyrrole (PubChem CID 142630066) has the molecular formula C13H11F4NO and a molecular weight of 273.23 g/mol. Its IUPAC name is 1-(4-fluoro-2-methylphenyl)-3-(trifluoromethoxymethyl)pyrrole.

Molecular Properties

Compound Name1-(4-fluoro-2-methylphenyl)-3-(trifluoromethoxymethyl)pyrrole
PubChem CID142630066
Molecular FormulaC13H11F4NO
Molecular Weight273.23 g/mol
Exact Mass273.08
IUPAC Name1-(4-fluoro-2-methylphenyl)-3-(trifluoromethoxymethyl)pyrrole
SMILESCc1cc(F)ccc1-n1ccc(COC(F)(F)F)c1
InChIInChI=1S/C13H11F4NO/c1-9-6-11(14)2-3-12(9)18-5-4-10(7-18)8-19-13(15,16)17/h2-7H,8H2,1H3
InChIKeyKSFLFPZAOYIAAQ-UHFFFAOYSA-N
XLogP3.96
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.23
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-methylphenyl)-3-(trifluoromethoxymethyl)pyrrole?
The IUPAC name of 1-(4-fluoro-2-methylphenyl)-3-(trifluoromethoxymethyl)pyrrole (CID 142630066) is 1-(4-fluoro-2-methylphenyl)-3-(trifluoromethoxymethyl)pyrrole.
What is the SMILES notation for 1-(4-fluoro-2-methylphenyl)-3-(trifluoromethoxymethyl)pyrrole?
The canonical SMILES for 1-(4-fluoro-2-methylphenyl)-3-(trifluoromethoxymethyl)pyrrole is Cc1cc(F)ccc1-n1ccc(COC(F)(F)F)c1.
What is the InChIKey of 1-(4-fluoro-2-methylphenyl)-3-(trifluoromethoxymethyl)pyrrole?
The InChIKey is KSFLFPZAOYIAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4NO/c1-9-6-11(14)2-3-12(9)18-5-4-10(7-18)8-19-13(15,16)17/h2-7H,8H2,1H3.
What are the key properties of 1-(4-fluoro-2-methylphenyl)-3-(trifluoromethoxymethyl)pyrrole?
1-(4-fluoro-2-methylphenyl)-3-(trifluoromethoxymethyl)pyrrole has a molecular weight of 273.23 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-methylphenyl)-3-(trifluoromethoxymethyl)pyrrole is sourced from PubChem (CID 142630066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).