(E)-3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-enoyl azide

C12H6F3N3OS — CID 59198449

IUPAC(E)-3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-enoyl azide
SMILES[N-]=[N+]=NC(=O)/C=C/c1cc2ccc(C(F)(F)F)cc2s1
InChIInChI=1S/C12H6F3N3OS/c13-12(14,15)8-2-1-7-5-9(20-10(7)6-8)3-4-11(19)17-18-16/h1-6H/b4-3+
InChIKeyWBXDCXLMSURHKC-ONEGZZNKSA-N
MW297.26 g/mol
LogP4.77
Rot. Bonds2

About (E)-3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-enoyl azide

(E)-3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-enoyl azide (PubChem CID 59198449) has the molecular formula C12H6F3N3OS and a molecular weight of 297.26 g/mol. Its IUPAC name is (E)-3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-enoyl azide.

Molecular Properties

Compound Name(E)-3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-enoyl azide
PubChem CID59198449
Molecular FormulaC12H6F3N3OS
Molecular Weight297.26 g/mol
Exact Mass297.02
IUPAC Name(E)-3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-enoyl azide
SMILES[N-]=[N+]=NC(=O)/C=C/c1cc2ccc(C(F)(F)F)cc2s1
InChIInChI=1S/C12H6F3N3OS/c13-12(14,15)8-2-1-7-5-9(20-10(7)6-8)3-4-11(19)17-18-16/h1-6H/b4-3+
InChIKeyWBXDCXLMSURHKC-ONEGZZNKSA-N
XLogP4.77
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-enoyl azide?
The IUPAC name of (E)-3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-enoyl azide (CID 59198449) is (E)-3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-enoyl azide.
What is the SMILES notation for (E)-3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-enoyl azide?
The canonical SMILES for (E)-3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-enoyl azide is [N-]=[N+]=NC(=O)/C=C/c1cc2ccc(C(F)(F)F)cc2s1.
What is the InChIKey of (E)-3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-enoyl azide?
The InChIKey is WBXDCXLMSURHKC-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H6F3N3OS/c13-12(14,15)8-2-1-7-5-9(20-10(7)6-8)3-4-11(19)17-18-16/h1-6H/b4-3+.
What are the key properties of (E)-3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-enoyl azide?
(E)-3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-enoyl azide has a molecular weight of 297.26 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-enoyl azide is sourced from PubChem (CID 59198449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).