3-[2-(4-chlorophenyl)ethoxymethyl]-2-(trifluoromethyl)-1H-pyrrole

C14H13ClF3NO — CID 174985871

IUPAC3-[2-(4-chlorophenyl)ethoxymethyl]-2-(trifluoromethyl)-1H-pyrrole
SMILESFC(F)(F)c1[nH]ccc1COCCc1ccc(Cl)cc1
InChIInChI=1S/C14H13ClF3NO/c15-12-3-1-10(2-4-12)6-8-20-9-11-5-7-19-13(11)14(16,17)18/h1-5,7,19H,6,8-9H2
InChIKeyJUUSZXMTTPDRMJ-UHFFFAOYSA-N
MW303.71 g/mol
LogP4.45
Rot. Bonds5

About 3-[2-(4-chlorophenyl)ethoxymethyl]-2-(trifluoromethyl)-1H-pyrrole

3-[2-(4-chlorophenyl)ethoxymethyl]-2-(trifluoromethyl)-1H-pyrrole (PubChem CID 174985871) has the molecular formula C14H13ClF3NO and a molecular weight of 303.71 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)ethoxymethyl]-2-(trifluoromethyl)-1H-pyrrole.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)ethoxymethyl]-2-(trifluoromethyl)-1H-pyrrole
PubChem CID174985871
Molecular FormulaC14H13ClF3NO
Molecular Weight303.71 g/mol
Exact Mass303.06
IUPAC Name3-[2-(4-chlorophenyl)ethoxymethyl]-2-(trifluoromethyl)-1H-pyrrole
SMILESFC(F)(F)c1[nH]ccc1COCCc1ccc(Cl)cc1
InChIInChI=1S/C14H13ClF3NO/c15-12-3-1-10(2-4-12)6-8-20-9-11-5-7-19-13(11)14(16,17)18/h1-5,7,19H,6,8-9H2
InChIKeyJUUSZXMTTPDRMJ-UHFFFAOYSA-N
XLogP4.45
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.71
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)ethoxymethyl]-2-(trifluoromethyl)-1H-pyrrole?
The IUPAC name of 3-[2-(4-chlorophenyl)ethoxymethyl]-2-(trifluoromethyl)-1H-pyrrole (CID 174985871) is 3-[2-(4-chlorophenyl)ethoxymethyl]-2-(trifluoromethyl)-1H-pyrrole.
What is the SMILES notation for 3-[2-(4-chlorophenyl)ethoxymethyl]-2-(trifluoromethyl)-1H-pyrrole?
The canonical SMILES for 3-[2-(4-chlorophenyl)ethoxymethyl]-2-(trifluoromethyl)-1H-pyrrole is FC(F)(F)c1[nH]ccc1COCCc1ccc(Cl)cc1.
What is the InChIKey of 3-[2-(4-chlorophenyl)ethoxymethyl]-2-(trifluoromethyl)-1H-pyrrole?
The InChIKey is JUUSZXMTTPDRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3NO/c15-12-3-1-10(2-4-12)6-8-20-9-11-5-7-19-13(11)14(16,17)18/h1-5,7,19H,6,8-9H2.
What are the key properties of 3-[2-(4-chlorophenyl)ethoxymethyl]-2-(trifluoromethyl)-1H-pyrrole?
3-[2-(4-chlorophenyl)ethoxymethyl]-2-(trifluoromethyl)-1H-pyrrole has a molecular weight of 303.71 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)ethoxymethyl]-2-(trifluoromethyl)-1H-pyrrole is sourced from PubChem (CID 174985871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).