methyl 3-(3,3-difluoro-1,2-dihydropyrrol-5-yl)-4-methylbenzoate

C13H13F2NO2 — CID 177206813

IUPACmethyl 3-(3,3-difluoro-1,2-dihydropyrrol-5-yl)-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(C2=CC(F)(F)CN2)c1
InChIInChI=1S/C13H13F2NO2/c1-8-3-4-9(12(17)18-2)5-10(8)11-6-13(14,15)7-16-11/h3-6,16H,7H2,1-2H3
InChIKeyBOEWVHWVZLXYDP-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.36
Rot. Bonds2

About methyl 3-(3,3-difluoro-1,2-dihydropyrrol-5-yl)-4-methylbenzoate

methyl 3-(3,3-difluoro-1,2-dihydropyrrol-5-yl)-4-methylbenzoate (PubChem CID 177206813) has the molecular formula C13H13F2NO2 and a molecular weight of 253.25 g/mol. Its IUPAC name is methyl 3-(3,3-difluoro-1,2-dihydropyrrol-5-yl)-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-(3,3-difluoro-1,2-dihydropyrrol-5-yl)-4-methylbenzoate
PubChem CID177206813
Molecular FormulaC13H13F2NO2
Molecular Weight253.25 g/mol
Exact Mass253.09
IUPAC Namemethyl 3-(3,3-difluoro-1,2-dihydropyrrol-5-yl)-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(C2=CC(F)(F)CN2)c1
InChIInChI=1S/C13H13F2NO2/c1-8-3-4-9(12(17)18-2)5-10(8)11-6-13(14,15)7-16-11/h3-6,16H,7H2,1-2H3
InChIKeyBOEWVHWVZLXYDP-UHFFFAOYSA-N
XLogP2.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,3-difluoro-1,2-dihydropyrrol-5-yl)-4-methylbenzoate?
The IUPAC name of methyl 3-(3,3-difluoro-1,2-dihydropyrrol-5-yl)-4-methylbenzoate (CID 177206813) is methyl 3-(3,3-difluoro-1,2-dihydropyrrol-5-yl)-4-methylbenzoate.
What is the SMILES notation for methyl 3-(3,3-difluoro-1,2-dihydropyrrol-5-yl)-4-methylbenzoate?
The canonical SMILES for methyl 3-(3,3-difluoro-1,2-dihydropyrrol-5-yl)-4-methylbenzoate is COC(=O)c1ccc(C)c(C2=CC(F)(F)CN2)c1.
What is the InChIKey of methyl 3-(3,3-difluoro-1,2-dihydropyrrol-5-yl)-4-methylbenzoate?
The InChIKey is BOEWVHWVZLXYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO2/c1-8-3-4-9(12(17)18-2)5-10(8)11-6-13(14,15)7-16-11/h3-6,16H,7H2,1-2H3.
What are the key properties of methyl 3-(3,3-difluoro-1,2-dihydropyrrol-5-yl)-4-methylbenzoate?
methyl 3-(3,3-difluoro-1,2-dihydropyrrol-5-yl)-4-methylbenzoate has a molecular weight of 253.25 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,3-difluoro-1,2-dihydropyrrol-5-yl)-4-methylbenzoate is sourced from PubChem (CID 177206813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).