(4-fluorophenyl)methyl 1-methylpyrrole-2-carboxylate

C13H12FNO2 — CID 4791796

IUPAC(4-fluorophenyl)methyl 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCc1ccc(F)cc1
InChIInChI=1S/C13H12FNO2/c1-15-8-2-3-12(15)13(16)17-9-10-4-6-11(14)7-5-10/h2-8H,9H2,1H3
InChIKeyOWIQWFUZQDDZDO-UHFFFAOYSA-N
MW233.24 g/mol
LogP2.52
Rot. Bonds3

About (4-fluorophenyl)methyl 1-methylpyrrole-2-carboxylate

(4-fluorophenyl)methyl 1-methylpyrrole-2-carboxylate (PubChem CID 4791796) has the molecular formula C13H12FNO2 and a molecular weight of 233.24 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 1-methylpyrrole-2-carboxylate
PubChem CID4791796
Molecular FormulaC13H12FNO2
Molecular Weight233.24 g/mol
Exact Mass233.09
IUPAC Name(4-fluorophenyl)methyl 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCc1ccc(F)cc1
InChIInChI=1S/C13H12FNO2/c1-15-8-2-3-12(15)13(16)17-9-10-4-6-11(14)7-5-10/h2-8H,9H2,1H3
InChIKeyOWIQWFUZQDDZDO-UHFFFAOYSA-N
XLogP2.52
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 1-methylpyrrole-2-carboxylate?
The IUPAC name of (4-fluorophenyl)methyl 1-methylpyrrole-2-carboxylate (CID 4791796) is (4-fluorophenyl)methyl 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for (4-fluorophenyl)methyl 1-methylpyrrole-2-carboxylate?
The canonical SMILES for (4-fluorophenyl)methyl 1-methylpyrrole-2-carboxylate is Cn1cccc1C(=O)OCc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)methyl 1-methylpyrrole-2-carboxylate?
The InChIKey is OWIQWFUZQDDZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO2/c1-15-8-2-3-12(15)13(16)17-9-10-4-6-11(14)7-5-10/h2-8H,9H2,1H3.
What are the key properties of (4-fluorophenyl)methyl 1-methylpyrrole-2-carboxylate?
(4-fluorophenyl)methyl 1-methylpyrrole-2-carboxylate has a molecular weight of 233.24 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 4791796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).