methyl 2,6-bis(1-fluoropyrrol-2-yl)benzoate

C16H12F2N2O2 — CID 175571841

IUPACmethyl 2,6-bis(1-fluoropyrrol-2-yl)benzoate
SMILESCOC(=O)c1c(-c2cccn2F)cccc1-c1cccn1F
InChIInChI=1S/C16H12F2N2O2/c1-22-16(21)15-11(13-7-3-9-19(13)17)5-2-6-12(15)14-8-4-10-20(14)18/h2-10H,1H3
InChIKeyNIMKRBDFPMAERO-UHFFFAOYSA-N
MW302.28 g/mol
LogP3.88
Rot. Bonds3

About methyl 2,6-bis(1-fluoropyrrol-2-yl)benzoate

methyl 2,6-bis(1-fluoropyrrol-2-yl)benzoate (PubChem CID 175571841) has the molecular formula C16H12F2N2O2 and a molecular weight of 302.28 g/mol. Its IUPAC name is methyl 2,6-bis(1-fluoropyrrol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 2,6-bis(1-fluoropyrrol-2-yl)benzoate
PubChem CID175571841
Molecular FormulaC16H12F2N2O2
Molecular Weight302.28 g/mol
Exact Mass302.09
IUPAC Namemethyl 2,6-bis(1-fluoropyrrol-2-yl)benzoate
SMILESCOC(=O)c1c(-c2cccn2F)cccc1-c1cccn1F
InChIInChI=1S/C16H12F2N2O2/c1-22-16(21)15-11(13-7-3-9-19(13)17)5-2-6-12(15)14-8-4-10-20(14)18/h2-10H,1H3
InChIKeyNIMKRBDFPMAERO-UHFFFAOYSA-N
XLogP3.88
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2,6-bis(1-fluoropyrrol-2-yl)benzoate?
The IUPAC name of methyl 2,6-bis(1-fluoropyrrol-2-yl)benzoate (CID 175571841) is methyl 2,6-bis(1-fluoropyrrol-2-yl)benzoate.
What is the SMILES notation for methyl 2,6-bis(1-fluoropyrrol-2-yl)benzoate?
The canonical SMILES for methyl 2,6-bis(1-fluoropyrrol-2-yl)benzoate is COC(=O)c1c(-c2cccn2F)cccc1-c1cccn1F.
What is the InChIKey of methyl 2,6-bis(1-fluoropyrrol-2-yl)benzoate?
The InChIKey is NIMKRBDFPMAERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2O2/c1-22-16(21)15-11(13-7-3-9-19(13)17)5-2-6-12(15)14-8-4-10-20(14)18/h2-10H,1H3.
What are the key properties of methyl 2,6-bis(1-fluoropyrrol-2-yl)benzoate?
methyl 2,6-bis(1-fluoropyrrol-2-yl)benzoate has a molecular weight of 302.28 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-bis(1-fluoropyrrol-2-yl)benzoate is sourced from PubChem (CID 175571841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).