1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carbonitrile

C10H11F3N2O — CID 114653077

IUPAC1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carbonitrile
SMILESN#Cc1cccn1CCCOCC(F)(F)F
InChIInChI=1S/C10H11F3N2O/c11-10(12,13)8-16-6-2-5-15-4-1-3-9(15)7-14/h1,3-4H,2,5-6,8H2
InChIKeyQJAXWXLMGJWRFG-UHFFFAOYSA-N
MW232.20 g/mol
LogP2.33
Rot. Bonds5

About 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carbonitrile

1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carbonitrile (PubChem CID 114653077) has the molecular formula C10H11F3N2O and a molecular weight of 232.20 g/mol. Its IUPAC name is 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carbonitrile
PubChem CID114653077
Molecular FormulaC10H11F3N2O
Molecular Weight232.20 g/mol
Exact Mass232.08
IUPAC Name1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carbonitrile
SMILESN#Cc1cccn1CCCOCC(F)(F)F
InChIInChI=1S/C10H11F3N2O/c11-10(12,13)8-16-6-2-5-15-4-1-3-9(15)7-14/h1,3-4H,2,5-6,8H2
InChIKeyQJAXWXLMGJWRFG-UHFFFAOYSA-N
XLogP2.33
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carbonitrile (CID 114653077) is 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carbonitrile is N#Cc1cccn1CCCOCC(F)(F)F.
What is the InChIKey of 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carbonitrile?
The InChIKey is QJAXWXLMGJWRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O/c11-10(12,13)8-16-6-2-5-15-4-1-3-9(15)7-14/h1,3-4H,2,5-6,8H2.
What are the key properties of 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carbonitrile?
1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carbonitrile has a molecular weight of 232.20 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 114653077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).