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

C16H12F2N4O — CID 172602819

IUPAC5-[3-[5-(difluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole
SMILESFC(F)c1ccc2c(c1)CC(c1cccc(-c3nn[nH]n3)c1)O2
InChIInChI=1S/C16H12F2N4O/c17-15(18)10-4-5-13-12(7-10)8-14(23-13)9-2-1-3-11(6-9)16-19-21-22-20-16/h1-7,14-15H,8H2,(H,19,20,21,22)
InChIKeyJQNICAFBGUBYSK-UHFFFAOYSA-N
MW314.30 g/mol
LogP3.48
Rot. Bonds3

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

5-[3-[5-(difluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole (PubChem CID 172602819) has the molecular formula C16H12F2N4O and a molecular weight of 314.30 g/mol. Its IUPAC name is 5-[3-[5-(difluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[3-[5-(difluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole
PubChem CID172602819
Molecular FormulaC16H12F2N4O
Molecular Weight314.30 g/mol
Exact Mass314.10
IUPAC Name5-[3-[5-(difluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole
SMILESFC(F)c1ccc2c(c1)CC(c1cccc(-c3nn[nH]n3)c1)O2
InChIInChI=1S/C16H12F2N4O/c17-15(18)10-4-5-13-12(7-10)8-14(23-13)9-2-1-3-11(6-9)16-19-21-22-20-16/h1-7,14-15H,8H2,(H,19,20,21,22)
InChIKeyJQNICAFBGUBYSK-UHFFFAOYSA-N
XLogP3.48
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[5-(difluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[3-[5-(difluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole (CID 172602819) is 5-[3-[5-(difluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[3-[5-(difluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[3-[5-(difluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole is FC(F)c1ccc2c(c1)CC(c1cccc(-c3nn[nH]n3)c1)O2.
What is the InChIKey of 5-[3-[5-(difluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole?
The InChIKey is JQNICAFBGUBYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N4O/c17-15(18)10-4-5-13-12(7-10)8-14(23-13)9-2-1-3-11(6-9)16-19-21-22-20-16/h1-7,14-15H,8H2,(H,19,20,21,22).
What are the key properties of 5-[3-[5-(difluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole?
5-[3-[5-(difluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole has a molecular weight of 314.30 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[5-(difluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole is sourced from PubChem (CID 172602819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).