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

C9H12F4N4O2 — CID 81070350

IUPAC3-[[5-(1,1,2,2-tetrafluoroethyl)tetrazol-1-yl]methyl]pentanoic acid
SMILESCCC(CC(=O)O)Cn1nnnc1C(F)(F)C(F)F
InChIInChI=1S/C9H12F4N4O2/c1-2-5(3-6(18)19)4-17-8(14-15-16-17)9(12,13)7(10)11/h5,7H,2-4H2,1H3,(H,18,19)
InChIKeyWVFQSKFFPAOLLI-UHFFFAOYSA-N
MW284.21 g/mol
LogP1.53
Rot. Bonds7

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

3-[[5-(1,1,2,2-tetrafluoroethyl)tetrazol-1-yl]methyl]pentanoic acid (PubChem CID 81070350) has the molecular formula C9H12F4N4O2 and a molecular weight of 284.21 g/mol. Its IUPAC name is 3-[[5-(1,1,2,2-tetrafluoroethyl)tetrazol-1-yl]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[5-(1,1,2,2-tetrafluoroethyl)tetrazol-1-yl]methyl]pentanoic acid
PubChem CID81070350
Molecular FormulaC9H12F4N4O2
Molecular Weight284.21 g/mol
Exact Mass284.09
IUPAC Name3-[[5-(1,1,2,2-tetrafluoroethyl)tetrazol-1-yl]methyl]pentanoic acid
SMILESCCC(CC(=O)O)Cn1nnnc1C(F)(F)C(F)F
InChIInChI=1S/C9H12F4N4O2/c1-2-5(3-6(18)19)4-17-8(14-15-16-17)9(12,13)7(10)11/h5,7H,2-4H2,1H3,(H,18,19)
InChIKeyWVFQSKFFPAOLLI-UHFFFAOYSA-N
XLogP1.53
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.21
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,4-Difluoro-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]butanoic acid
CID 176393359
4-[5-(Trifluoromethyl)tetrazol-1-yl]butanoic acid
CID 65815883
4-[5-(Difluoromethyl)tetrazol-1-yl]butanoic acid
CID 66043892
4-[5-(1,1,2,2,2-Pentafluoroethyl)tetrazol-1-yl]butanoic acid
CID 66044387
4-[5-(3,3,3-Trifluoropropyl)tetrazol-1-yl]butanoic acid
CID 66045109
4-[5-(2,2,2-Trifluoroethyl)tetrazol-1-yl]butanoic acid
CID 66047230
4-[5-(1,1,2,2-Tetrafluoroethyl)tetrazol-1-yl]butanoic acid
CID 79660475
4-Methyl-2-[[5-(1,1,2,2-tetrafluoroethyl)tetrazol-1-yl]methyl]pentanoic acid
CID 80115387
4-Methyl-2-[[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]methyl]pentanoic acid
CID 80115389
4-Methyl-2-[[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]methyl]pentanoic acid
CID 80115591
4-Methyl-2-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pentanoic acid
CID 80115909
2-[[5-(Difluoromethyl)tetrazol-1-yl]methyl]-4-methylpentanoic acid
CID 80116247

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1,1,2,2-tetrafluoroethyl)tetrazol-1-yl]methyl]pentanoic acid?
The IUPAC name of 3-[[5-(1,1,2,2-tetrafluoroethyl)tetrazol-1-yl]methyl]pentanoic acid (CID 81070350) is 3-[[5-(1,1,2,2-tetrafluoroethyl)tetrazol-1-yl]methyl]pentanoic acid.
What is the SMILES notation for 3-[[5-(1,1,2,2-tetrafluoroethyl)tetrazol-1-yl]methyl]pentanoic acid?
The canonical SMILES for 3-[[5-(1,1,2,2-tetrafluoroethyl)tetrazol-1-yl]methyl]pentanoic acid is CCC(CC(=O)O)Cn1nnnc1C(F)(F)C(F)F.
What is the InChIKey of 3-[[5-(1,1,2,2-tetrafluoroethyl)tetrazol-1-yl]methyl]pentanoic acid?
The InChIKey is WVFQSKFFPAOLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F4N4O2/c1-2-5(3-6(18)19)4-17-8(14-15-16-17)9(12,13)7(10)11/h5,7H,2-4H2,1H3,(H,18,19).
What are the key properties of 3-[[5-(1,1,2,2-tetrafluoroethyl)tetrazol-1-yl]methyl]pentanoic acid?
3-[[5-(1,1,2,2-tetrafluoroethyl)tetrazol-1-yl]methyl]pentanoic acid has a molecular weight of 284.21 g/mol, XLogP of 1.53, 7 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-tetrafluoroethyl)tetrazol-1-yl]methyl]pentanoic acid is sourced from PubChem (CID 81070350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).