2,2-dimethyl-3-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic acid

C9H13F3N4O2 — CID 113308411

IUPAC2,2-dimethyl-3-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic acid
SMILESCC(C)(Cn1nnnc1CCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H13F3N4O2/c1-8(2,7(17)18)5-16-6(13-14-15-16)3-4-9(10,11)12/h3-5H2,1-2H3,(H,17,18)
InChIKeyYTKOKBGARZSYDP-UHFFFAOYSA-N
MW266.22 g/mol
LogP1.28
Rot. Bonds5

About 2,2-dimethyl-3-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic acid

2,2-dimethyl-3-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic acid (PubChem CID 113308411) has the molecular formula C9H13F3N4O2 and a molecular weight of 266.22 g/mol. Its IUPAC name is 2,2-dimethyl-3-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic acid
PubChem CID113308411
Molecular FormulaC9H13F3N4O2
Molecular Weight266.22 g/mol
Exact Mass266.10
IUPAC Name2,2-dimethyl-3-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic acid
SMILESCC(C)(Cn1nnnc1CCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H13F3N4O2/c1-8(2,7(17)18)5-16-6(13-14-15-16)3-4-9(10,11)12/h3-5H2,1-2H3,(H,17,18)
InChIKeyYTKOKBGARZSYDP-UHFFFAOYSA-N
XLogP1.28
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic acid (CID 113308411) is 2,2-dimethyl-3-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic acid is CC(C)(Cn1nnnc1CCC(F)(F)F)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic acid?
The InChIKey is YTKOKBGARZSYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O2/c1-8(2,7(17)18)5-16-6(13-14-15-16)3-4-9(10,11)12/h3-5H2,1-2H3,(H,17,18).
What are the key properties of 2,2-dimethyl-3-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic acid?
2,2-dimethyl-3-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic acid has a molecular weight of 266.22 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic acid is sourced from PubChem (CID 113308411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).