2-(1-azidoethyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]-1-benzofuran

C19H16F3N3O2 — CID 58047062

IUPAC2-(1-azidoethyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]-1-benzofuran
SMILESCC(N=[N+]=[N-])c1cc2ccc(CCc3ccc(OC(F)(F)F)cc3)cc2o1
InChIInChI=1S/C19H16F3N3O2/c1-12(24-25-23)17-11-15-7-4-14(10-18(15)26-17)3-2-13-5-8-16(9-6-13)27-19(20,21)22/h4-12H,2-3H2,1H3
InChIKeyRUVTZKTVKKKQSY-UHFFFAOYSA-N
MW375.35 g/mol
LogP6.49
Rot. Bonds6

About 2-(1-azidoethyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]-1-benzofuran

2-(1-azidoethyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]-1-benzofuran (PubChem CID 58047062) has the molecular formula C19H16F3N3O2 and a molecular weight of 375.35 g/mol. Its IUPAC name is 2-(1-azidoethyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]-1-benzofuran.

Molecular Properties

Compound Name2-(1-azidoethyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]-1-benzofuran
PubChem CID58047062
Molecular FormulaC19H16F3N3O2
Molecular Weight375.35 g/mol
Exact Mass375.12
IUPAC Name2-(1-azidoethyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]-1-benzofuran
SMILESCC(N=[N+]=[N-])c1cc2ccc(CCc3ccc(OC(F)(F)F)cc3)cc2o1
InChIInChI=1S/C19H16F3N3O2/c1-12(24-25-23)17-11-15-7-4-14(10-18(15)26-17)3-2-13-5-8-16(9-6-13)27-19(20,21)22/h4-12H,2-3H2,1H3
InChIKeyRUVTZKTVKKKQSY-UHFFFAOYSA-N
XLogP6.49
TPSA71.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.35
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-(1-azidoethyl)-5-[2-(4-methoxyphenyl)ethyl]-1-benzofuran
CID 58047217
5-[2-[2-(1-azidoethyl)-1-benzofuran-6-yl]ethyl]-2-ethoxypyridine
CID 58047564
1-[6-[2-(4-ethoxyphenyl)ethyl]-1-benzofuran-2-yl]-N-methylethanamine
CID 143982625
1-(3-methylbutyl)-4-(trifluoromethoxy)benzene
CID 129296221
2-methyl-1-(2-methylpropyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
CID 111180341
N-[1-[6-[2-(4-propoxyphenyl)ethyl]-1-benzofuran-2-yl]ethyl]acetamide
CID 58047216
1-(2-phenylethyl)-4-(trifluoromethoxy)benzene
CID 91341581
N-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 62528832
2-methyl-6-[4-(trifluoromethoxy)phenyl]-1-benzofuran
CID 155607191
N-propyl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 62528830
1,3-diethyl-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
CID 110925746
6-methoxy-2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran
CID 146391174

Frequently Asked Questions

What is the IUPAC name of 2-(1-azidoethyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]-1-benzofuran?
The IUPAC name of 2-(1-azidoethyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]-1-benzofuran (CID 58047062) is 2-(1-azidoethyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]-1-benzofuran.
What is the SMILES notation for 2-(1-azidoethyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]-1-benzofuran?
The canonical SMILES for 2-(1-azidoethyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]-1-benzofuran is CC(N=[N+]=[N-])c1cc2ccc(CCc3ccc(OC(F)(F)F)cc3)cc2o1.
What is the InChIKey of 2-(1-azidoethyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]-1-benzofuran?
The InChIKey is RUVTZKTVKKKQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O2/c1-12(24-25-23)17-11-15-7-4-14(10-18(15)26-17)3-2-13-5-8-16(9-6-13)27-19(20,21)22/h4-12H,2-3H2,1H3.
What are the key properties of 2-(1-azidoethyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]-1-benzofuran?
2-(1-azidoethyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]-1-benzofuran has a molecular weight of 375.35 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azidoethyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]-1-benzofuran is sourced from PubChem (CID 58047062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).