6,6,7,7-tetrafluoro-3-(thiophen-2-ylmethyl)-[1,4]dioxino[2,3-f]benzimidazole-2-carbonitrile

C15H7F4N3O2S — CID 54119890

IUPAC6,6,7,7-tetrafluoro-3-(thiophen-2-ylmethyl)-[1,4]dioxino[2,3-f]benzimidazole-2-carbonitrile
SMILESN#Cc1nc2cc3c(cc2n1Cc1cccs1)OC(F)(F)C(F)(F)O3
InChIInChI=1S/C15H7F4N3O2S/c16-14(17)15(18,19)24-12-5-10-9(4-11(12)23-14)21-13(6-20)22(10)7-8-2-1-3-25-8/h1-5H,7H2
InChIKeyNMXJFTFVDXYXQK-UHFFFAOYSA-N
MW369.30 g/mol
LogP3.97
Rot. Bonds2

About 6,6,7,7-tetrafluoro-3-(thiophen-2-ylmethyl)-[1,4]dioxino[2,3-f]benzimidazole-2-carbonitrile

6,6,7,7-tetrafluoro-3-(thiophen-2-ylmethyl)-[1,4]dioxino[2,3-f]benzimidazole-2-carbonitrile (PubChem CID 54119890) has the molecular formula C15H7F4N3O2S and a molecular weight of 369.30 g/mol. Its IUPAC name is 6,6,7,7-tetrafluoro-3-(thiophen-2-ylmethyl)-[1,4]dioxino[2,3-f]benzimidazole-2-carbonitrile.

Molecular Properties

Compound Name6,6,7,7-tetrafluoro-3-(thiophen-2-ylmethyl)-[1,4]dioxino[2,3-f]benzimidazole-2-carbonitrile
PubChem CID54119890
Molecular FormulaC15H7F4N3O2S
Molecular Weight369.30 g/mol
Exact Mass369.02
IUPAC Name6,6,7,7-tetrafluoro-3-(thiophen-2-ylmethyl)-[1,4]dioxino[2,3-f]benzimidazole-2-carbonitrile
SMILESN#Cc1nc2cc3c(cc2n1Cc1cccs1)OC(F)(F)C(F)(F)O3
InChIInChI=1S/C15H7F4N3O2S/c16-14(17)15(18,19)24-12-5-10-9(4-11(12)23-14)21-13(6-20)22(10)7-8-2-1-3-25-8/h1-5H,7H2
InChIKeyNMXJFTFVDXYXQK-UHFFFAOYSA-N
XLogP3.97
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6,7,7-tetrafluoro-3-(thiophen-2-ylmethyl)-[1,4]dioxino[2,3-f]benzimidazole-2-carbonitrile?
The IUPAC name of 6,6,7,7-tetrafluoro-3-(thiophen-2-ylmethyl)-[1,4]dioxino[2,3-f]benzimidazole-2-carbonitrile (CID 54119890) is 6,6,7,7-tetrafluoro-3-(thiophen-2-ylmethyl)-[1,4]dioxino[2,3-f]benzimidazole-2-carbonitrile.
What is the SMILES notation for 6,6,7,7-tetrafluoro-3-(thiophen-2-ylmethyl)-[1,4]dioxino[2,3-f]benzimidazole-2-carbonitrile?
The canonical SMILES for 6,6,7,7-tetrafluoro-3-(thiophen-2-ylmethyl)-[1,4]dioxino[2,3-f]benzimidazole-2-carbonitrile is N#Cc1nc2cc3c(cc2n1Cc1cccs1)OC(F)(F)C(F)(F)O3.
What is the InChIKey of 6,6,7,7-tetrafluoro-3-(thiophen-2-ylmethyl)-[1,4]dioxino[2,3-f]benzimidazole-2-carbonitrile?
The InChIKey is NMXJFTFVDXYXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F4N3O2S/c16-14(17)15(18,19)24-12-5-10-9(4-11(12)23-14)21-13(6-20)22(10)7-8-2-1-3-25-8/h1-5H,7H2.
What are the key properties of 6,6,7,7-tetrafluoro-3-(thiophen-2-ylmethyl)-[1,4]dioxino[2,3-f]benzimidazole-2-carbonitrile?
6,6,7,7-tetrafluoro-3-(thiophen-2-ylmethyl)-[1,4]dioxino[2,3-f]benzimidazole-2-carbonitrile has a molecular weight of 369.30 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,7,7-tetrafluoro-3-(thiophen-2-ylmethyl)-[1,4]dioxino[2,3-f]benzimidazole-2-carbonitrile is sourced from PubChem (CID 54119890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).