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

C12H11ClFN — CID 90396879

IUPAC2-[(3-chloro-2-fluorophenyl)methyl]-5-methyl-1H-pyrrole
SMILESCc1ccc(Cc2cccc(Cl)c2F)[nH]1
InChIInChI=1S/C12H11ClFN/c1-8-5-6-10(15-8)7-9-3-2-4-11(13)12(9)14/h2-6,15H,7H2,1H3
InChIKeyBTQVGXBJEYDDPV-UHFFFAOYSA-N
MW223.68 g/mol
LogP3.71
Rot. Bonds2

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

2-[(3-chloro-2-fluorophenyl)methyl]-5-methyl-1H-pyrrole (PubChem CID 90396879) has the molecular formula C12H11ClFN and a molecular weight of 223.68 g/mol. Its IUPAC name is 2-[(3-chloro-2-fluorophenyl)methyl]-5-methyl-1H-pyrrole.

Molecular Properties

Compound Name2-[(3-chloro-2-fluorophenyl)methyl]-5-methyl-1H-pyrrole
PubChem CID90396879
Molecular FormulaC12H11ClFN
Molecular Weight223.68 g/mol
Exact Mass223.06
IUPAC Name2-[(3-chloro-2-fluorophenyl)methyl]-5-methyl-1H-pyrrole
SMILESCc1ccc(Cc2cccc(Cl)c2F)[nH]1
InChIInChI=1S/C12H11ClFN/c1-8-5-6-10(15-8)7-9-3-2-4-11(13)12(9)14/h2-6,15H,7H2,1H3
InChIKeyBTQVGXBJEYDDPV-UHFFFAOYSA-N
XLogP3.71
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.68
LogP ≤ 53.71
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-methyl-1H-pyrrole?
The IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl]-5-methyl-1H-pyrrole (CID 90396879) is 2-[(3-chloro-2-fluorophenyl)methyl]-5-methyl-1H-pyrrole.
What is the SMILES notation for 2-[(3-chloro-2-fluorophenyl)methyl]-5-methyl-1H-pyrrole?
The canonical SMILES for 2-[(3-chloro-2-fluorophenyl)methyl]-5-methyl-1H-pyrrole is Cc1ccc(Cc2cccc(Cl)c2F)[nH]1.
What is the InChIKey of 2-[(3-chloro-2-fluorophenyl)methyl]-5-methyl-1H-pyrrole?
The InChIKey is BTQVGXBJEYDDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN/c1-8-5-6-10(15-8)7-9-3-2-4-11(13)12(9)14/h2-6,15H,7H2,1H3.
What are the key properties of 2-[(3-chloro-2-fluorophenyl)methyl]-5-methyl-1H-pyrrole?
2-[(3-chloro-2-fluorophenyl)methyl]-5-methyl-1H-pyrrole has a molecular weight of 223.68 g/mol, XLogP of 3.71, 2 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-methyl-1H-pyrrole is sourced from PubChem (CID 90396879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).