methyl 4-(3-bromo-4-fluorophenyl)-1-(2-fluoroethyl)pyrrole-2-carboxylate

C14H12BrF2NO2 — CID 67568454

IUPACmethyl 4-(3-bromo-4-fluorophenyl)-1-(2-fluoroethyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(F)c(Br)c2)cn1CCF
InChIInChI=1S/C14H12BrF2NO2/c1-20-14(19)13-7-10(8-18(13)5-4-16)9-2-3-12(17)11(15)6-9/h2-3,6-8H,4-5H2,1H3
InChIKeyXABLSCQVAUKCQT-UHFFFAOYSA-N
MW344.16 g/mol
LogP3.81
Rot. Bonds4

About methyl 4-(3-bromo-4-fluorophenyl)-1-(2-fluoroethyl)pyrrole-2-carboxylate

methyl 4-(3-bromo-4-fluorophenyl)-1-(2-fluoroethyl)pyrrole-2-carboxylate (PubChem CID 67568454) has the molecular formula C14H12BrF2NO2 and a molecular weight of 344.16 g/mol. Its IUPAC name is methyl 4-(3-bromo-4-fluorophenyl)-1-(2-fluoroethyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-bromo-4-fluorophenyl)-1-(2-fluoroethyl)pyrrole-2-carboxylate
PubChem CID67568454
Molecular FormulaC14H12BrF2NO2
Molecular Weight344.16 g/mol
Exact Mass343.00
IUPAC Namemethyl 4-(3-bromo-4-fluorophenyl)-1-(2-fluoroethyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(F)c(Br)c2)cn1CCF
InChIInChI=1S/C14H12BrF2NO2/c1-20-14(19)13-7-10(8-18(13)5-4-16)9-2-3-12(17)11(15)6-9/h2-3,6-8H,4-5H2,1H3
InChIKeyXABLSCQVAUKCQT-UHFFFAOYSA-N
XLogP3.81
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-bromo-4-fluorophenyl)-1-(2-fluoroethyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 4-(3-bromo-4-fluorophenyl)-1-(2-fluoroethyl)pyrrole-2-carboxylate (CID 67568454) is methyl 4-(3-bromo-4-fluorophenyl)-1-(2-fluoroethyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-(3-bromo-4-fluorophenyl)-1-(2-fluoroethyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-(3-bromo-4-fluorophenyl)-1-(2-fluoroethyl)pyrrole-2-carboxylate is COC(=O)c1cc(-c2ccc(F)c(Br)c2)cn1CCF.
What is the InChIKey of methyl 4-(3-bromo-4-fluorophenyl)-1-(2-fluoroethyl)pyrrole-2-carboxylate?
The InChIKey is XABLSCQVAUKCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF2NO2/c1-20-14(19)13-7-10(8-18(13)5-4-16)9-2-3-12(17)11(15)6-9/h2-3,6-8H,4-5H2,1H3.
What are the key properties of methyl 4-(3-bromo-4-fluorophenyl)-1-(2-fluoroethyl)pyrrole-2-carboxylate?
methyl 4-(3-bromo-4-fluorophenyl)-1-(2-fluoroethyl)pyrrole-2-carboxylate has a molecular weight of 344.16 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-bromo-4-fluorophenyl)-1-(2-fluoroethyl)pyrrole-2-carboxylate is sourced from PubChem (CID 67568454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).