3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]methyl]pentanoic acid

C9H11F5N4O2 — CID 81070607

IUPAC3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]methyl]pentanoic acid
SMILESCCC(CC(=O)O)Cn1nnnc1C(F)(F)C(F)(F)F
InChIInChI=1S/C9H11F5N4O2/c1-2-5(3-6(19)20)4-18-7(15-16-17-18)8(10,11)9(12,13)14/h5H,2-4H2,1H3,(H,19,20)
InChIKeyRHMDUOGJZOVLDZ-UHFFFAOYSA-N
MW302.20 g/mol
LogP1.83
Rot. Bonds6

About 3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]methyl]pentanoic acid

3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]methyl]pentanoic acid (PubChem CID 81070607) has the molecular formula C9H11F5N4O2 and a molecular weight of 302.20 g/mol. Its IUPAC name is 3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]methyl]pentanoic acid
PubChem CID81070607
Molecular FormulaC9H11F5N4O2
Molecular Weight302.20 g/mol
Exact Mass302.08
IUPAC Name3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]methyl]pentanoic acid
SMILESCCC(CC(=O)O)Cn1nnnc1C(F)(F)C(F)(F)F
InChIInChI=1S/C9H11F5N4O2/c1-2-5(3-6(19)20)4-18-7(15-16-17-18)8(10,11)9(12,13)14/h5H,2-4H2,1H3,(H,19,20)
InChIKeyRHMDUOGJZOVLDZ-UHFFFAOYSA-N
XLogP1.83
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]methyl]pentanoic acid?
The IUPAC name of 3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]methyl]pentanoic acid (CID 81070607) is 3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]methyl]pentanoic acid.
What is the SMILES notation for 3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]methyl]pentanoic acid?
The canonical SMILES for 3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]methyl]pentanoic acid is CCC(CC(=O)O)Cn1nnnc1C(F)(F)C(F)(F)F.
What is the InChIKey of 3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]methyl]pentanoic acid?
The InChIKey is RHMDUOGJZOVLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F5N4O2/c1-2-5(3-6(19)20)4-18-7(15-16-17-18)8(10,11)9(12,13)14/h5H,2-4H2,1H3,(H,19,20).
What are the key properties of 3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]methyl]pentanoic acid?
3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]methyl]pentanoic acid has a molecular weight of 302.20 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]methyl]pentanoic acid is sourced from PubChem (CID 81070607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).