4-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]-1H-tetrazol-5-one

C15H11F3N4O3 — CID 136941922

IUPAC4-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]-1H-tetrazol-5-one
SMILESO=c1[nH]nnn1-c1ccccc1COc1ccc(O)cc1C(F)(F)F
InChIInChI=1S/C15H11F3N4O3/c16-15(17,18)11-7-10(23)5-6-13(11)25-8-9-3-1-2-4-12(9)22-14(24)19-20-21-22/h1-7,23H,8H2,(H,19,21,24)
InChIKeyAXSCUULNTFNJOE-UHFFFAOYSA-N
MW352.27 g/mol
LogP2.26
Rot. Bonds4

About 4-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]-1H-tetrazol-5-one

4-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]-1H-tetrazol-5-one (PubChem CID 136941922) has the molecular formula C15H11F3N4O3 and a molecular weight of 352.27 g/mol. Its IUPAC name is 4-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]-1H-tetrazol-5-one.

Molecular Properties

Compound Name4-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]-1H-tetrazol-5-one
PubChem CID136941922
Molecular FormulaC15H11F3N4O3
Molecular Weight352.27 g/mol
Exact Mass352.08
IUPAC Name4-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]-1H-tetrazol-5-one
SMILESO=c1[nH]nnn1-c1ccccc1COc1ccc(O)cc1C(F)(F)F
InChIInChI=1S/C15H11F3N4O3/c16-15(17,18)11-7-10(23)5-6-13(11)25-8-9-3-1-2-4-12(9)22-14(24)19-20-21-22/h1-7,23H,8H2,(H,19,21,24)
InChIKeyAXSCUULNTFNJOE-UHFFFAOYSA-N
XLogP2.26
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]-1H-tetrazol-5-one?
The IUPAC name of 4-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]-1H-tetrazol-5-one (CID 136941922) is 4-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]-1H-tetrazol-5-one.
What is the SMILES notation for 4-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]-1H-tetrazol-5-one?
The canonical SMILES for 4-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]-1H-tetrazol-5-one is O=c1[nH]nnn1-c1ccccc1COc1ccc(O)cc1C(F)(F)F.
What is the InChIKey of 4-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]-1H-tetrazol-5-one?
The InChIKey is AXSCUULNTFNJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O3/c16-15(17,18)11-7-10(23)5-6-13(11)25-8-9-3-1-2-4-12(9)22-14(24)19-20-21-22/h1-7,23H,8H2,(H,19,21,24).
What are the key properties of 4-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]-1H-tetrazol-5-one?
4-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]-1H-tetrazol-5-one has a molecular weight of 352.27 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]-1H-tetrazol-5-one is sourced from PubChem (CID 136941922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).