2-methyl-2-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]butanoic acid

C9H13F3N4O2 — CID 79788470

IUPAC2-methyl-2-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]butanoic acid
SMILESCCC(C)(C(=O)O)n1nnnc1CCC(F)(F)F
InChIInChI=1S/C9H13F3N4O2/c1-3-8(2,7(17)18)16-6(13-14-15-16)4-5-9(10,11)12/h3-5H2,1-2H3,(H,17,18)
InChIKeyMLIBBRZIZCCWSD-UHFFFAOYSA-N
MW266.22 g/mol
LogP1.38
Rot. Bonds5

About 2-methyl-2-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]butanoic acid

2-methyl-2-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]butanoic acid (PubChem CID 79788470) has the molecular formula C9H13F3N4O2 and a molecular weight of 266.22 g/mol. Its IUPAC name is 2-methyl-2-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]butanoic acid
PubChem CID79788470
Molecular FormulaC9H13F3N4O2
Molecular Weight266.22 g/mol
Exact Mass266.10
IUPAC Name2-methyl-2-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]butanoic acid
SMILESCCC(C)(C(=O)O)n1nnnc1CCC(F)(F)F
InChIInChI=1S/C9H13F3N4O2/c1-3-8(2,7(17)18)16-6(13-14-15-16)4-5-9(10,11)12/h3-5H2,1-2H3,(H,17,18)
InChIKeyMLIBBRZIZCCWSD-UHFFFAOYSA-N
XLogP1.38
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 ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]butanoic acid?
The IUPAC name of 2-methyl-2-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]butanoic acid (CID 79788470) is 2-methyl-2-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 2-methyl-2-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]butanoic acid?
The canonical SMILES for 2-methyl-2-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]butanoic acid is CCC(C)(C(=O)O)n1nnnc1CCC(F)(F)F.
What is the InChIKey of 2-methyl-2-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]butanoic acid?
The InChIKey is MLIBBRZIZCCWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O2/c1-3-8(2,7(17)18)16-6(13-14-15-16)4-5-9(10,11)12/h3-5H2,1-2H3,(H,17,18).
What are the key properties of 2-methyl-2-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]butanoic acid?
2-methyl-2-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]butanoic acid has a molecular weight of 266.22 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 79788470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).