3-[5-[2-(trifluoromethyl)phenyl]tetrazol-1-yl]butanoic acid

C12H11F3N4O2 — CID 66041023

IUPAC3-[5-[2-(trifluoromethyl)phenyl]tetrazol-1-yl]butanoic acid
SMILESCC(CC(=O)O)n1nnnc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C12H11F3N4O2/c1-7(6-10(20)21)19-11(16-17-18-19)8-4-2-3-5-9(8)12(13,14)15/h2-5,7H,6H2,1H3,(H,20,21)
InChIKeyWTHKMTDOMRHMHU-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.39
Rot. Bonds4

About 3-[5-[2-(trifluoromethyl)phenyl]tetrazol-1-yl]butanoic acid

3-[5-[2-(trifluoromethyl)phenyl]tetrazol-1-yl]butanoic acid (PubChem CID 66041023) has the molecular formula C12H11F3N4O2 and a molecular weight of 300.24 g/mol. Its IUPAC name is 3-[5-[2-(trifluoromethyl)phenyl]tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name3-[5-[2-(trifluoromethyl)phenyl]tetrazol-1-yl]butanoic acid
PubChem CID66041023
Molecular FormulaC12H11F3N4O2
Molecular Weight300.24 g/mol
Exact Mass300.08
IUPAC Name3-[5-[2-(trifluoromethyl)phenyl]tetrazol-1-yl]butanoic acid
SMILESCC(CC(=O)O)n1nnnc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C12H11F3N4O2/c1-7(6-10(20)21)19-11(16-17-18-19)8-4-2-3-5-9(8)12(13,14)15/h2-5,7H,6H2,1H3,(H,20,21)
InChIKeyWTHKMTDOMRHMHU-UHFFFAOYSA-N
XLogP2.39
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(trifluoromethyl)phenyl]tetrazol-1-yl]butanoic acid?
The IUPAC name of 3-[5-[2-(trifluoromethyl)phenyl]tetrazol-1-yl]butanoic acid (CID 66041023) is 3-[5-[2-(trifluoromethyl)phenyl]tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 3-[5-[2-(trifluoromethyl)phenyl]tetrazol-1-yl]butanoic acid?
The canonical SMILES for 3-[5-[2-(trifluoromethyl)phenyl]tetrazol-1-yl]butanoic acid is CC(CC(=O)O)n1nnnc1-c1ccccc1C(F)(F)F.
What is the InChIKey of 3-[5-[2-(trifluoromethyl)phenyl]tetrazol-1-yl]butanoic acid?
The InChIKey is WTHKMTDOMRHMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O2/c1-7(6-10(20)21)19-11(16-17-18-19)8-4-2-3-5-9(8)12(13,14)15/h2-5,7H,6H2,1H3,(H,20,21).
What are the key properties of 3-[5-[2-(trifluoromethyl)phenyl]tetrazol-1-yl]butanoic acid?
3-[5-[2-(trifluoromethyl)phenyl]tetrazol-1-yl]butanoic acid has a molecular weight of 300.24 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(trifluoromethyl)phenyl]tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 66041023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).