2-[4-(propoxymethyl)phenyl]-2-(trifluoromethyl)azirine

C13H14F3NO — CID 175019575

IUPAC2-[4-(propoxymethyl)phenyl]-2-(trifluoromethyl)azirine
SMILESCCCOCc1ccc(C2(C(F)(F)F)C=N2)cc1
InChIInChI=1S/C13H14F3NO/c1-2-7-18-8-10-3-5-11(6-4-10)12(9-17-12)13(14,15)16/h3-6,9H,2,7-8H2,1H3
InChIKeyDSQPPMDJLCXGJE-UHFFFAOYSA-N
MW257.25 g/mol
LogP3.46
Rot. Bonds5

About 2-[4-(propoxymethyl)phenyl]-2-(trifluoromethyl)azirine

2-[4-(propoxymethyl)phenyl]-2-(trifluoromethyl)azirine (PubChem CID 175019575) has the molecular formula C13H14F3NO and a molecular weight of 257.25 g/mol. Its IUPAC name is 2-[4-(propoxymethyl)phenyl]-2-(trifluoromethyl)azirine.

Molecular Properties

Compound Name2-[4-(propoxymethyl)phenyl]-2-(trifluoromethyl)azirine
PubChem CID175019575
Molecular FormulaC13H14F3NO
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name2-[4-(propoxymethyl)phenyl]-2-(trifluoromethyl)azirine
SMILESCCCOCc1ccc(C2(C(F)(F)F)C=N2)cc1
InChIInChI=1S/C13H14F3NO/c1-2-7-18-8-10-3-5-11(6-4-10)12(9-17-12)13(14,15)16/h3-6,9H,2,7-8H2,1H3
InChIKeyDSQPPMDJLCXGJE-UHFFFAOYSA-N
XLogP3.46
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[4-(propoxymethyl)phenyl]-2-(trifluoromethyl)azirine?
The IUPAC name of 2-[4-(propoxymethyl)phenyl]-2-(trifluoromethyl)azirine (CID 175019575) is 2-[4-(propoxymethyl)phenyl]-2-(trifluoromethyl)azirine.
What is the SMILES notation for 2-[4-(propoxymethyl)phenyl]-2-(trifluoromethyl)azirine?
The canonical SMILES for 2-[4-(propoxymethyl)phenyl]-2-(trifluoromethyl)azirine is CCCOCc1ccc(C2(C(F)(F)F)C=N2)cc1.
What is the InChIKey of 2-[4-(propoxymethyl)phenyl]-2-(trifluoromethyl)azirine?
The InChIKey is DSQPPMDJLCXGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO/c1-2-7-18-8-10-3-5-11(6-4-10)12(9-17-12)13(14,15)16/h3-6,9H,2,7-8H2,1H3.
What are the key properties of 2-[4-(propoxymethyl)phenyl]-2-(trifluoromethyl)azirine?
2-[4-(propoxymethyl)phenyl]-2-(trifluoromethyl)azirine has a molecular weight of 257.25 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(propoxymethyl)phenyl]-2-(trifluoromethyl)azirine is sourced from PubChem (CID 175019575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).