2-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-1H-pyrrole

C13H13ClFN — CID 90392957

IUPAC2-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-1H-pyrrole
SMILESCCc1ccc(Cc2cccc(Cl)c2F)[nH]1
InChIInChI=1S/C13H13ClFN/c1-2-10-6-7-11(16-10)8-9-4-3-5-12(14)13(9)15/h3-7,16H,2,8H2,1H3
InChIKeyLQRUXJIDXJUPAS-UHFFFAOYSA-N
MW237.71 g/mol
LogP3.96
Rot. Bonds3

About 2-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-1H-pyrrole

2-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-1H-pyrrole (PubChem CID 90392957) has the molecular formula C13H13ClFN and a molecular weight of 237.71 g/mol. Its IUPAC name is 2-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-1H-pyrrole.

Molecular Properties

Compound Name2-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-1H-pyrrole
PubChem CID90392957
Molecular FormulaC13H13ClFN
Molecular Weight237.71 g/mol
Exact Mass237.07
IUPAC Name2-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-1H-pyrrole
SMILESCCc1ccc(Cc2cccc(Cl)c2F)[nH]1
InChIInChI=1S/C13H13ClFN/c1-2-10-6-7-11(16-10)8-9-4-3-5-12(14)13(9)15/h3-7,16H,2,8H2,1H3
InChIKeyLQRUXJIDXJUPAS-UHFFFAOYSA-N
XLogP3.96
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.71
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-1H-pyrrole?
The IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-1H-pyrrole (CID 90392957) is 2-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-1H-pyrrole.
What is the SMILES notation for 2-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-1H-pyrrole?
The canonical SMILES for 2-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-1H-pyrrole is CCc1ccc(Cc2cccc(Cl)c2F)[nH]1.
What is the InChIKey of 2-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-1H-pyrrole?
The InChIKey is LQRUXJIDXJUPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN/c1-2-10-6-7-11(16-10)8-9-4-3-5-12(14)13(9)15/h3-7,16H,2,8H2,1H3.
What are the key properties of 2-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-1H-pyrrole?
2-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-1H-pyrrole has a molecular weight of 237.71 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-1H-pyrrole is sourced from PubChem (CID 90392957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).