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

C7H7F5N4O2 — CID 66043863

IUPAC3-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]butanoic acid
SMILESCC(CC(=O)O)n1nnnc1C(F)(F)C(F)(F)F
InChIInChI=1S/C7H7F5N4O2/c1-3(2-4(17)18)16-5(13-14-15-16)6(8,9)7(10,11)12/h3H,2H2,1H3,(H,17,18)
InChIKeyCOUUFKXNAQUJRF-UHFFFAOYSA-N
MW274.15 g/mol
LogP1.36
Rot. Bonds4

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

3-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]butanoic acid (PubChem CID 66043863) has the molecular formula C7H7F5N4O2 and a molecular weight of 274.15 g/mol. Its IUPAC name is 3-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name3-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]butanoic acid
PubChem CID66043863
Molecular FormulaC7H7F5N4O2
Molecular Weight274.15 g/mol
Exact Mass274.05
IUPAC Name3-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]butanoic acid
SMILESCC(CC(=O)O)n1nnnc1C(F)(F)C(F)(F)F
InChIInChI=1S/C7H7F5N4O2/c1-3(2-4(17)18)16-5(13-14-15-16)6(8,9)7(10,11)12/h3H,2H2,1H3,(H,17,18)
InChIKeyCOUUFKXNAQUJRF-UHFFFAOYSA-N
XLogP1.36
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.15
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(2-Fluoroethyl)tetrazol-5-yl]acetic acid
CID 84654811
4,4-Difluoro-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]butanoic acid
CID 176393359
3-[5-(Trifluoromethyl)tetrazol-1-yl]propanoic acid
CID 65813767
4-[5-(Trifluoromethyl)tetrazol-1-yl]butanoic acid
CID 65815883
3-[5-(Difluoromethyl)tetrazol-1-yl]propanoic acid
CID 66041016
3-[5-(2,2,2-Trifluoroethyl)tetrazol-1-yl]propanoic acid
CID 66041207
2-[5-(2,2,2-Trifluoroethyl)tetrazol-1-yl]propanoic acid
CID 66041373
3-[5-(Difluoromethyl)tetrazol-1-yl]butanoic acid
CID 66041423
2-[5-(Trifluoromethyl)tetrazol-1-yl]propanoic acid
CID 66041576
2-[5-(1,1,2,2,2-Pentafluoroethyl)tetrazol-1-yl]propanoic acid
CID 66041589
2-[5-(3,3,3-Trifluoropropyl)tetrazol-1-yl]propanoic acid
CID 66041990
3-[5-(1,1,2,2,2-Pentafluoroethyl)tetrazol-1-yl]propanoic acid
CID 66042023

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]butanoic acid?
The IUPAC name of 3-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]butanoic acid (CID 66043863) is 3-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 3-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]butanoic acid?
The canonical SMILES for 3-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]butanoic acid is CC(CC(=O)O)n1nnnc1C(F)(F)C(F)(F)F.
What is the InChIKey of 3-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]butanoic acid?
The InChIKey is COUUFKXNAQUJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F5N4O2/c1-3(2-4(17)18)16-5(13-14-15-16)6(8,9)7(10,11)12/h3H,2H2,1H3,(H,17,18).
What are the key properties of 3-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]butanoic acid?
3-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]butanoic acid has a molecular weight of 274.15 g/mol, XLogP of 1.36, 4 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]butanoic acid is sourced from PubChem (CID 66043863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).