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

C16H11F3N4O — CID 172603061

IUPAC5-[3-[(2S)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole
SMILESFC(F)(F)c1ccc2c(c1)C[C@@H](c1cccc(-c3nn[nH]n3)c1)O2
InChIInChI=1S/C16H11F3N4O/c17-16(18,19)12-4-5-13-11(7-12)8-14(24-13)9-2-1-3-10(6-9)15-20-22-23-21-15/h1-7,14H,8H2,(H,20,21,22,23)/t14-/m0/s1
InChIKeyLPOUFGMLHBOYSZ-AWEZNQCLSA-N
MW332.29 g/mol
LogP3.56
Rot. Bonds2

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

5-[3-[(2S)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole (PubChem CID 172603061) has the molecular formula C16H11F3N4O and a molecular weight of 332.29 g/mol. Its IUPAC name is 5-[3-[(2S)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[3-[(2S)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole
PubChem CID172603061
Molecular FormulaC16H11F3N4O
Molecular Weight332.29 g/mol
Exact Mass332.09
IUPAC Name5-[3-[(2S)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole
SMILESFC(F)(F)c1ccc2c(c1)C[C@@H](c1cccc(-c3nn[nH]n3)c1)O2
InChIInChI=1S/C16H11F3N4O/c17-16(18,19)12-4-5-13-11(7-12)8-14(24-13)9-2-1-3-10(6-9)15-20-22-23-21-15/h1-7,14H,8H2,(H,20,21,22,23)/t14-/m0/s1
InChIKeyLPOUFGMLHBOYSZ-AWEZNQCLSA-N
XLogP3.56
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2S)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[3-[(2S)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole (CID 172603061) is 5-[3-[(2S)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[3-[(2S)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[3-[(2S)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole is FC(F)(F)c1ccc2c(c1)C[C@@H](c1cccc(-c3nn[nH]n3)c1)O2.
What is the InChIKey of 5-[3-[(2S)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole?
The InChIKey is LPOUFGMLHBOYSZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H11F3N4O/c17-16(18,19)12-4-5-13-11(7-12)8-14(24-13)9-2-1-3-10(6-9)15-20-22-23-21-15/h1-7,14H,8H2,(H,20,21,22,23)/t14-/m0/s1.
What are the key properties of 5-[3-[(2S)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole?
5-[3-[(2S)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole has a molecular weight of 332.29 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2S)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-2H-tetrazole is sourced from PubChem (CID 172603061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).