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

C15H10F4N4 — CID 159309326

IUPAC5-[3-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole
SMILESFc1cccc(-c2nn[nH]n2)c1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H10F4N4/c16-13-3-1-2-11(14-20-22-23-21-14)12(13)8-9-4-6-10(7-5-9)15(17,18)19/h1-7H,8H2,(H,20,21,22,23)
InChIKeyZIJBEUJKEHHHIG-UHFFFAOYSA-N
MW322.27 g/mol
LogP3.62
Rot. Bonds3

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

5-[3-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole (PubChem CID 159309326) has the molecular formula C15H10F4N4 and a molecular weight of 322.27 g/mol. Its IUPAC name is 5-[3-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[3-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole
PubChem CID159309326
Molecular FormulaC15H10F4N4
Molecular Weight322.27 g/mol
Exact Mass322.08
IUPAC Name5-[3-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole
SMILESFc1cccc(-c2nn[nH]n2)c1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H10F4N4/c16-13-3-1-2-11(14-20-22-23-21-14)12(13)8-9-4-6-10(7-5-9)15(17,18)19/h1-7H,8H2,(H,20,21,22,23)
InChIKeyZIJBEUJKEHHHIG-UHFFFAOYSA-N
XLogP3.62
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[3-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole (CID 159309326) is 5-[3-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[3-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[3-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole is Fc1cccc(-c2nn[nH]n2)c1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-[3-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole?
The InChIKey is ZIJBEUJKEHHHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4N4/c16-13-3-1-2-11(14-20-22-23-21-14)12(13)8-9-4-6-10(7-5-9)15(17,18)19/h1-7H,8H2,(H,20,21,22,23).
What are the key properties of 5-[3-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole?
5-[3-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole has a molecular weight of 322.27 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 159309326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).