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

C15H10F4N4O — CID 155784433

IUPAC5-[3-[[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2H-tetrazole
SMILESFc1cc(OCc2cccc(-c3nn[nH]n3)c2)ccc1C(F)(F)F
InChIInChI=1S/C15H10F4N4O/c16-13-7-11(4-5-12(13)15(17,18)19)24-8-9-2-1-3-10(6-9)14-20-22-23-21-14/h1-7H,8H2,(H,20,21,22,23)
InChIKeyJXWVIBFKOADNNR-UHFFFAOYSA-N
MW338.26 g/mol
LogP3.60
Rot. Bonds4

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

5-[3-[[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2H-tetrazole (PubChem CID 155784433) has the molecular formula C15H10F4N4O and a molecular weight of 338.26 g/mol. Its IUPAC name is 5-[3-[[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[3-[[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2H-tetrazole
PubChem CID155784433
Molecular FormulaC15H10F4N4O
Molecular Weight338.26 g/mol
Exact Mass338.08
IUPAC Name5-[3-[[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2H-tetrazole
SMILESFc1cc(OCc2cccc(-c3nn[nH]n3)c2)ccc1C(F)(F)F
InChIInChI=1S/C15H10F4N4O/c16-13-7-11(4-5-12(13)15(17,18)19)24-8-9-2-1-3-10(6-9)14-20-22-23-21-14/h1-7H,8H2,(H,20,21,22,23)
InChIKeyJXWVIBFKOADNNR-UHFFFAOYSA-N
XLogP3.60
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[3-[[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2H-tetrazole (CID 155784433) is 5-[3-[[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[3-[[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[3-[[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2H-tetrazole is Fc1cc(OCc2cccc(-c3nn[nH]n3)c2)ccc1C(F)(F)F.
What is the InChIKey of 5-[3-[[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2H-tetrazole?
The InChIKey is JXWVIBFKOADNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4N4O/c16-13-7-11(4-5-12(13)15(17,18)19)24-8-9-2-1-3-10(6-9)14-20-22-23-21-14/h1-7H,8H2,(H,20,21,22,23).
What are the key properties of 5-[3-[[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2H-tetrazole?
5-[3-[[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2H-tetrazole has a molecular weight of 338.26 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 155784433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).