1-[4-methyl-2-[3-(trifluoromethyl)phenyl]furo[3,2-b]pyrrol-5-yl]propan-1-one

C17H14F3NO2 — CID 70793029

IUPAC1-[4-methyl-2-[3-(trifluoromethyl)phenyl]furo[3,2-b]pyrrol-5-yl]propan-1-one
SMILESCCC(=O)c1cc2oc(-c3cccc(C(F)(F)F)c3)cc2n1C
InChIInChI=1S/C17H14F3NO2/c1-3-14(22)12-8-16-13(21(12)2)9-15(23-16)10-5-4-6-11(7-10)17(18,19)20/h4-9H,3H2,1-2H3
InChIKeyKWNDMFHJKXUGIL-UHFFFAOYSA-N
MW321.30 g/mol
LogP5.05
Rot. Bonds3

About 1-[4-methyl-2-[3-(trifluoromethyl)phenyl]furo[3,2-b]pyrrol-5-yl]propan-1-one

1-[4-methyl-2-[3-(trifluoromethyl)phenyl]furo[3,2-b]pyrrol-5-yl]propan-1-one (PubChem CID 70793029) has the molecular formula C17H14F3NO2 and a molecular weight of 321.30 g/mol. Its IUPAC name is 1-[4-methyl-2-[3-(trifluoromethyl)phenyl]furo[3,2-b]pyrrol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-methyl-2-[3-(trifluoromethyl)phenyl]furo[3,2-b]pyrrol-5-yl]propan-1-one
PubChem CID70793029
Molecular FormulaC17H14F3NO2
Molecular Weight321.30 g/mol
Exact Mass321.10
IUPAC Name1-[4-methyl-2-[3-(trifluoromethyl)phenyl]furo[3,2-b]pyrrol-5-yl]propan-1-one
SMILESCCC(=O)c1cc2oc(-c3cccc(C(F)(F)F)c3)cc2n1C
InChIInChI=1S/C17H14F3NO2/c1-3-14(22)12-8-16-13(21(12)2)9-15(23-16)10-5-4-6-11(7-10)17(18,19)20/h4-9H,3H2,1-2H3
InChIKeyKWNDMFHJKXUGIL-UHFFFAOYSA-N
XLogP5.05
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.30
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-[3-(trifluoromethyl)phenyl]furo[3,2-b]pyrrol-5-yl]propan-1-one?
The IUPAC name of 1-[4-methyl-2-[3-(trifluoromethyl)phenyl]furo[3,2-b]pyrrol-5-yl]propan-1-one (CID 70793029) is 1-[4-methyl-2-[3-(trifluoromethyl)phenyl]furo[3,2-b]pyrrol-5-yl]propan-1-one.
What is the SMILES notation for 1-[4-methyl-2-[3-(trifluoromethyl)phenyl]furo[3,2-b]pyrrol-5-yl]propan-1-one?
The canonical SMILES for 1-[4-methyl-2-[3-(trifluoromethyl)phenyl]furo[3,2-b]pyrrol-5-yl]propan-1-one is CCC(=O)c1cc2oc(-c3cccc(C(F)(F)F)c3)cc2n1C.
What is the InChIKey of 1-[4-methyl-2-[3-(trifluoromethyl)phenyl]furo[3,2-b]pyrrol-5-yl]propan-1-one?
The InChIKey is KWNDMFHJKXUGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO2/c1-3-14(22)12-8-16-13(21(12)2)9-15(23-16)10-5-4-6-11(7-10)17(18,19)20/h4-9H,3H2,1-2H3.
What are the key properties of 1-[4-methyl-2-[3-(trifluoromethyl)phenyl]furo[3,2-b]pyrrol-5-yl]propan-1-one?
1-[4-methyl-2-[3-(trifluoromethyl)phenyl]furo[3,2-b]pyrrol-5-yl]propan-1-one has a molecular weight of 321.30 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2-[3-(trifluoromethyl)phenyl]furo[3,2-b]pyrrol-5-yl]propan-1-one is sourced from PubChem (CID 70793029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).