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

C16H10F4N4O — CID 172602985

IUPAC5-[2-fluoro-3-[5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole
SMILESFc1c(-c2nn[nH]n2)cccc1C1Cc2cc(C(F)(F)F)ccc2O1
InChIInChI=1S/C16H10F4N4O/c17-14-10(2-1-3-11(14)15-21-23-24-22-15)13-7-8-6-9(16(18,19)20)4-5-12(8)25-13/h1-6,13H,7H2,(H,21,22,23,24)
InChIKeyDNYWMBQGFDLRHS-UHFFFAOYSA-N
MW350.28 g/mol
LogP3.70
Rot. Bonds2

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

5-[2-fluoro-3-[5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole (PubChem CID 172602985) has the molecular formula C16H10F4N4O and a molecular weight of 350.28 g/mol. Its IUPAC name is 5-[2-fluoro-3-[5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-fluoro-3-[5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole
PubChem CID172602985
Molecular FormulaC16H10F4N4O
Molecular Weight350.28 g/mol
Exact Mass350.08
IUPAC Name5-[2-fluoro-3-[5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole
SMILESFc1c(-c2nn[nH]n2)cccc1C1Cc2cc(C(F)(F)F)ccc2O1
InChIInChI=1S/C16H10F4N4O/c17-14-10(2-1-3-11(14)15-21-23-24-22-15)13-7-8-6-9(16(18,19)20)4-5-12(8)25-13/h1-6,13H,7H2,(H,21,22,23,24)
InChIKeyDNYWMBQGFDLRHS-UHFFFAOYSA-N
XLogP3.70
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-3-[5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-fluoro-3-[5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole (CID 172602985) is 5-[2-fluoro-3-[5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-fluoro-3-[5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-fluoro-3-[5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole is Fc1c(-c2nn[nH]n2)cccc1C1Cc2cc(C(F)(F)F)ccc2O1.
What is the InChIKey of 5-[2-fluoro-3-[5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole?
The InChIKey is DNYWMBQGFDLRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F4N4O/c17-14-10(2-1-3-11(14)15-21-23-24-22-15)13-7-8-6-9(16(18,19)20)4-5-12(8)25-13/h1-6,13H,7H2,(H,21,22,23,24).
What are the key properties of 5-[2-fluoro-3-[5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole?
5-[2-fluoro-3-[5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole has a molecular weight of 350.28 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-3-[5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole is sourced from PubChem (CID 172602985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).