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

C15H18F3NO — CID 175018936

IUPAC2-[4-(pentoxymethyl)phenyl]-2-(trifluoromethyl)azirine
SMILESCCCCCOCc1ccc(C2(C(F)(F)F)C=N2)cc1
InChIInChI=1S/C15H18F3NO/c1-2-3-4-9-20-10-12-5-7-13(8-6-12)14(11-19-14)15(16,17)18/h5-8,11H,2-4,9-10H2,1H3
InChIKeyFJHVRFMYAAMRJO-UHFFFAOYSA-N
MW285.31 g/mol
LogP4.24
Rot. Bonds7

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

2-[4-(pentoxymethyl)phenyl]-2-(trifluoromethyl)azirine (PubChem CID 175018936) has the molecular formula C15H18F3NO and a molecular weight of 285.31 g/mol. Its IUPAC name is 2-[4-(pentoxymethyl)phenyl]-2-(trifluoromethyl)azirine.

Molecular Properties

Compound Name2-[4-(pentoxymethyl)phenyl]-2-(trifluoromethyl)azirine
PubChem CID175018936
Molecular FormulaC15H18F3NO
Molecular Weight285.31 g/mol
Exact Mass285.13
IUPAC Name2-[4-(pentoxymethyl)phenyl]-2-(trifluoromethyl)azirine
SMILESCCCCCOCc1ccc(C2(C(F)(F)F)C=N2)cc1
InChIInChI=1S/C15H18F3NO/c1-2-3-4-9-20-10-12-5-7-13(8-6-12)14(11-19-14)15(16,17)18/h5-8,11H,2-4,9-10H2,1H3
InChIKeyFJHVRFMYAAMRJO-UHFFFAOYSA-N
XLogP4.24
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 54.24
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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Related Compounds

2-(2,6-Difluorophenyl)-4-(4-octylphenyl)-4,5-dihydro-1,3-oxazole
CID 15007761
2-(2,6-Difluorophenyl)-4-(4-n-decylphenyl)-2-oxazoline
CID 15007772
2-(2,6-Difluorophenyl)-4-(4-hexylphenyl)-4,5-dihydro-1,3-oxazole
CID 14853231
2-(2,6-Difluorophenyl)-4-(2-fluoro-4-octylphenyl)-4,5-dihydro-1,3-oxazole
CID 15008028
2-(2,6-Difluorophenyl)-4-(2-fluoro-4-heptylphenyl)-4,5-dihydro-1,3-oxazole
CID 15008032
4-(4-Decyl-2-fluorophenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
CID 15008037
2-(2,6-Difluorophenyl)-4-(2-fluoro-4-hexylphenyl)-4,5-dihydro-1,3-oxazole
CID 76308798
2-(2,6-Difluorophenyl)-4,5-dihydro-4-[4-(1-methylethyl)phenyl]oxazole
CID 76312514
4-(4-Butylphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
CID 76316022
2-(2,6-Difluorophenyl)-4-(3-fluoro-4-hexylphenyl)-4,5-dihydro-1,3-oxazole
CID 76316004
4-(4-tert-butylphenyl)-2-(2,6-difluorophenyl)-5,6-dihydro-4H-1,3-oxazine
CID 10991108
2-(2,6-Difluorophenyl)-4-(2-fluoro-4-n-nonylphenyl)-2-oxazoline
CID 15007755

Frequently Asked Questions

What is the IUPAC name of 2-[4-(pentoxymethyl)phenyl]-2-(trifluoromethyl)azirine?
The IUPAC name of 2-[4-(pentoxymethyl)phenyl]-2-(trifluoromethyl)azirine (CID 175018936) is 2-[4-(pentoxymethyl)phenyl]-2-(trifluoromethyl)azirine.
What is the SMILES notation for 2-[4-(pentoxymethyl)phenyl]-2-(trifluoromethyl)azirine?
The canonical SMILES for 2-[4-(pentoxymethyl)phenyl]-2-(trifluoromethyl)azirine is CCCCCOCc1ccc(C2(C(F)(F)F)C=N2)cc1.
What is the InChIKey of 2-[4-(pentoxymethyl)phenyl]-2-(trifluoromethyl)azirine?
The InChIKey is FJHVRFMYAAMRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO/c1-2-3-4-9-20-10-12-5-7-13(8-6-12)14(11-19-14)15(16,17)18/h5-8,11H,2-4,9-10H2,1H3.
What are the key properties of 2-[4-(pentoxymethyl)phenyl]-2-(trifluoromethyl)azirine?
2-[4-(pentoxymethyl)phenyl]-2-(trifluoromethyl)azirine has a molecular weight of 285.31 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(pentoxymethyl)phenyl]-2-(trifluoromethyl)azirine is sourced from PubChem (CID 175018936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).