5-[[4-[3-[4-(trifluoromethyl)phenoxy]phenoxy]phenyl]methyl]-2H-tetrazole

C21H15F3N4O2 — CID 139680217

IUPAC5-[[4-[3-[4-(trifluoromethyl)phenoxy]phenoxy]phenyl]methyl]-2H-tetrazole
SMILESFC(F)(F)c1ccc(Oc2cccc(Oc3ccc(Cc4nn[nH]n4)cc3)c2)cc1
InChIInChI=1S/C21H15F3N4O2/c22-21(23,24)15-6-10-17(11-7-15)30-19-3-1-2-18(13-19)29-16-8-4-14(5-9-16)12-20-25-27-28-26-20/h1-11,13H,12H2,(H,25,26,27,28)
InChIKeyFYSQRRLZMKTYAH-UHFFFAOYSA-N
MW412.37 g/mol
LogP5.39
Rot. Bonds6

About 5-[[4-[3-[4-(trifluoromethyl)phenoxy]phenoxy]phenyl]methyl]-2H-tetrazole

5-[[4-[3-[4-(trifluoromethyl)phenoxy]phenoxy]phenyl]methyl]-2H-tetrazole (PubChem CID 139680217) has the molecular formula C21H15F3N4O2 and a molecular weight of 412.37 g/mol. Its IUPAC name is 5-[[4-[3-[4-(trifluoromethyl)phenoxy]phenoxy]phenyl]methyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[[4-[3-[4-(trifluoromethyl)phenoxy]phenoxy]phenyl]methyl]-2H-tetrazole
PubChem CID139680217
Molecular FormulaC21H15F3N4O2
Molecular Weight412.37 g/mol
Exact Mass412.11
IUPAC Name5-[[4-[3-[4-(trifluoromethyl)phenoxy]phenoxy]phenyl]methyl]-2H-tetrazole
SMILESFC(F)(F)c1ccc(Oc2cccc(Oc3ccc(Cc4nn[nH]n4)cc3)c2)cc1
InChIInChI=1S/C21H15F3N4O2/c22-21(23,24)15-6-10-17(11-7-15)30-19-3-1-2-18(13-19)29-16-8-4-14(5-9-16)12-20-25-27-28-26-20/h1-11,13H,12H2,(H,25,26,27,28)
InChIKeyFYSQRRLZMKTYAH-UHFFFAOYSA-N
XLogP5.39
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.37
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3-[4-(trifluoromethyl)phenoxy]phenoxy]phenyl]methyl]-2H-tetrazole?
The IUPAC name of 5-[[4-[3-[4-(trifluoromethyl)phenoxy]phenoxy]phenyl]methyl]-2H-tetrazole (CID 139680217) is 5-[[4-[3-[4-(trifluoromethyl)phenoxy]phenoxy]phenyl]methyl]-2H-tetrazole.
What is the SMILES notation for 5-[[4-[3-[4-(trifluoromethyl)phenoxy]phenoxy]phenyl]methyl]-2H-tetrazole?
The canonical SMILES for 5-[[4-[3-[4-(trifluoromethyl)phenoxy]phenoxy]phenyl]methyl]-2H-tetrazole is FC(F)(F)c1ccc(Oc2cccc(Oc3ccc(Cc4nn[nH]n4)cc3)c2)cc1.
What is the InChIKey of 5-[[4-[3-[4-(trifluoromethyl)phenoxy]phenoxy]phenyl]methyl]-2H-tetrazole?
The InChIKey is FYSQRRLZMKTYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2/c22-21(23,24)15-6-10-17(11-7-15)30-19-3-1-2-18(13-19)29-16-8-4-14(5-9-16)12-20-25-27-28-26-20/h1-11,13H,12H2,(H,25,26,27,28).
What are the key properties of 5-[[4-[3-[4-(trifluoromethyl)phenoxy]phenoxy]phenyl]methyl]-2H-tetrazole?
5-[[4-[3-[4-(trifluoromethyl)phenoxy]phenoxy]phenyl]methyl]-2H-tetrazole has a molecular weight of 412.37 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-[4-(trifluoromethyl)phenoxy]phenoxy]phenyl]methyl]-2H-tetrazole is sourced from PubChem (CID 139680217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).