5-[3-methyl-5-[5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole

C17H13F3N4O — CID 172602805

IUPAC5-[3-methyl-5-[5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole
SMILESCc1cc(-c2nn[nH]n2)cc(C2Cc3cc(C(F)(F)F)ccc3O2)c1
InChIInChI=1S/C17H13F3N4O/c1-9-4-10(6-12(5-9)16-21-23-24-22-16)15-8-11-7-13(17(18,19)20)2-3-14(11)25-15/h2-7,15H,8H2,1H3,(H,21,22,23,24)
InChIKeyMCPXVNCJUMRMBI-UHFFFAOYSA-N
MW346.31 g/mol
LogP3.87
Rot. Bonds2

About 5-[3-methyl-5-[5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole

5-[3-methyl-5-[5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole (PubChem CID 172602805) has the molecular formula C17H13F3N4O and a molecular weight of 346.31 g/mol. Its IUPAC name is 5-[3-methyl-5-[5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[3-methyl-5-[5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole
PubChem CID172602805
Molecular FormulaC17H13F3N4O
Molecular Weight346.31 g/mol
Exact Mass346.10
IUPAC Name5-[3-methyl-5-[5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole
SMILESCc1cc(-c2nn[nH]n2)cc(C2Cc3cc(C(F)(F)F)ccc3O2)c1
InChIInChI=1S/C17H13F3N4O/c1-9-4-10(6-12(5-9)16-21-23-24-22-16)15-8-11-7-13(17(18,19)20)2-3-14(11)25-15/h2-7,15H,8H2,1H3,(H,21,22,23,24)
InChIKeyMCPXVNCJUMRMBI-UHFFFAOYSA-N
XLogP3.87
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-methyl-5-[5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[3-methyl-5-[5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole (CID 172602805) is 5-[3-methyl-5-[5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[3-methyl-5-[5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[3-methyl-5-[5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole is Cc1cc(-c2nn[nH]n2)cc(C2Cc3cc(C(F)(F)F)ccc3O2)c1.
What is the InChIKey of 5-[3-methyl-5-[5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole?
The InChIKey is MCPXVNCJUMRMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O/c1-9-4-10(6-12(5-9)16-21-23-24-22-16)15-8-11-7-13(17(18,19)20)2-3-14(11)25-15/h2-7,15H,8H2,1H3,(H,21,22,23,24).
What are the key properties of 5-[3-methyl-5-[5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole?
5-[3-methyl-5-[5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole has a molecular weight of 346.31 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methyl-5-[5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole is sourced from PubChem (CID 172602805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).