3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pentanoic acid

C8H11F3N4O2 — CID 81070604

IUPAC3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pentanoic acid
SMILESCCC(CC(=O)O)Cn1nnnc1C(F)(F)F
InChIInChI=1S/C8H11F3N4O2/c1-2-5(3-6(16)17)4-15-7(8(9,10)11)12-13-14-15/h5H,2-4H2,1H3,(H,16,17)
InChIKeyOPCSDVDWIFGYKD-UHFFFAOYSA-N
MW252.20 g/mol
LogP1.19
Rot. Bonds5

About 3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pentanoic acid

3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pentanoic acid (PubChem CID 81070604) has the molecular formula C8H11F3N4O2 and a molecular weight of 252.20 g/mol. Its IUPAC name is 3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pentanoic acid
PubChem CID81070604
Molecular FormulaC8H11F3N4O2
Molecular Weight252.20 g/mol
Exact Mass252.08
IUPAC Name3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pentanoic acid
SMILESCCC(CC(=O)O)Cn1nnnc1C(F)(F)F
InChIInChI=1S/C8H11F3N4O2/c1-2-5(3-6(16)17)4-15-7(8(9,10)11)12-13-14-15/h5H,2-4H2,1H3,(H,16,17)
InChIKeyOPCSDVDWIFGYKD-UHFFFAOYSA-N
XLogP1.19
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pentanoic acid?
The IUPAC name of 3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pentanoic acid (CID 81070604) is 3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pentanoic acid.
What is the SMILES notation for 3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pentanoic acid?
The canonical SMILES for 3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pentanoic acid is CCC(CC(=O)O)Cn1nnnc1C(F)(F)F.
What is the InChIKey of 3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pentanoic acid?
The InChIKey is OPCSDVDWIFGYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O2/c1-2-5(3-6(16)17)4-15-7(8(9,10)11)12-13-14-15/h5H,2-4H2,1H3,(H,16,17).
What are the key properties of 3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pentanoic acid?
3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pentanoic acid has a molecular weight of 252.20 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pentanoic acid is sourced from PubChem (CID 81070604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).