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

C16H10F4N4O — CID 172603276

IUPAC5-[3-fluoro-5-[(2S)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole
SMILESFc1cc(-c2nn[nH]n2)cc([C@@H]2Cc3cc(C(F)(F)F)ccc3O2)c1
InChIInChI=1S/C16H10F4N4O/c17-12-5-8(3-10(6-12)15-21-23-24-22-15)14-7-9-4-11(16(18,19)20)1-2-13(9)25-14/h1-6,14H,7H2,(H,21,22,23,24)/t14-/m0/s1
InChIKeyGKRKVTYLICZOBV-AWEZNQCLSA-N
MW350.28 g/mol
LogP3.70
Rot. Bonds2

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

5-[3-fluoro-5-[(2S)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole (PubChem CID 172603276) has the molecular formula C16H10F4N4O and a molecular weight of 350.28 g/mol. Its IUPAC name is 5-[3-fluoro-5-[(2S)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[3-fluoro-5-[(2S)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole
PubChem CID172603276
Molecular FormulaC16H10F4N4O
Molecular Weight350.28 g/mol
Exact Mass350.08
IUPAC Name5-[3-fluoro-5-[(2S)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole
SMILESFc1cc(-c2nn[nH]n2)cc([C@@H]2Cc3cc(C(F)(F)F)ccc3O2)c1
InChIInChI=1S/C16H10F4N4O/c17-12-5-8(3-10(6-12)15-21-23-24-22-15)14-7-9-4-11(16(18,19)20)1-2-13(9)25-14/h1-6,14H,7H2,(H,21,22,23,24)/t14-/m0/s1
InChIKeyGKRKVTYLICZOBV-AWEZNQCLSA-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-[3-fluoro-5-[(2S)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[3-fluoro-5-[(2S)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole (CID 172603276) is 5-[3-fluoro-5-[(2S)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[3-fluoro-5-[(2S)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[3-fluoro-5-[(2S)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole is Fc1cc(-c2nn[nH]n2)cc([C@@H]2Cc3cc(C(F)(F)F)ccc3O2)c1.
What is the InChIKey of 5-[3-fluoro-5-[(2S)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole?
The InChIKey is GKRKVTYLICZOBV-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H10F4N4O/c17-12-5-8(3-10(6-12)15-21-23-24-22-15)14-7-9-4-11(16(18,19)20)1-2-13(9)25-14/h1-6,14H,7H2,(H,21,22,23,24)/t14-/m0/s1.
What are the key properties of 5-[3-fluoro-5-[(2S)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole?
5-[3-fluoro-5-[(2S)-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-[3-fluoro-5-[(2S)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole is sourced from PubChem (CID 172603276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).