2-[5-(1,1,2,2-tetrafluoroethyl)tetrazol-1-yl]propanoic acid

C6H6F4N4O2 — CID 79660293

IUPAC2-[5-(1,1,2,2-tetrafluoroethyl)tetrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nnnc1C(F)(F)C(F)F
InChIInChI=1S/C6H6F4N4O2/c1-2(3(15)16)14-5(11-12-13-14)6(9,10)4(7)8/h2,4H,1H3,(H,15,16)
InChIKeyRBQCZLQPZVXHLZ-UHFFFAOYSA-N
MW242.13 g/mol
LogP0.68
Rot. Bonds4

About 2-[5-(1,1,2,2-tetrafluoroethyl)tetrazol-1-yl]propanoic acid

2-[5-(1,1,2,2-tetrafluoroethyl)tetrazol-1-yl]propanoic acid (PubChem CID 79660293) has the molecular formula C6H6F4N4O2 and a molecular weight of 242.13 g/mol. Its IUPAC name is 2-[5-(1,1,2,2-tetrafluoroethyl)tetrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-(1,1,2,2-tetrafluoroethyl)tetrazol-1-yl]propanoic acid
PubChem CID79660293
Molecular FormulaC6H6F4N4O2
Molecular Weight242.13 g/mol
Exact Mass242.04
IUPAC Name2-[5-(1,1,2,2-tetrafluoroethyl)tetrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nnnc1C(F)(F)C(F)F
InChIInChI=1S/C6H6F4N4O2/c1-2(3(15)16)14-5(11-12-13-14)6(9,10)4(7)8/h2,4H,1H3,(H,15,16)
InChIKeyRBQCZLQPZVXHLZ-UHFFFAOYSA-N
XLogP0.68
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.13
LogP ≤ 50.68
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

2-(5-tert-butyl-1H-1,2,3,4-tetrazol-1-yl)propanoic acid
CID 66040575
2-[5-(Trifluoromethyl)tetrazol-1-yl]acetic acid
CID 64981008
2-(5-(Difluoromethyl)-1H-tetrazol-1-yl)acetic acid
CID 66043573
1-Ethyltetrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 67838435
3-[5-(Trifluoromethyl)tetrazol-1-yl]propanoic acid
CID 65813767
2-[5-(2,2,2-Trifluoroethyl)tetrazol-1-yl]acetic acid
CID 66008475
2-[5-(3,3,3-Trifluoropropyl)tetrazol-1-yl]acetic acid
CID 66040573
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,1,2,2-tetrafluoroethyl)tetrazol-1-yl]propanoic acid?
The IUPAC name of 2-[5-(1,1,2,2-tetrafluoroethyl)tetrazol-1-yl]propanoic acid (CID 79660293) is 2-[5-(1,1,2,2-tetrafluoroethyl)tetrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[5-(1,1,2,2-tetrafluoroethyl)tetrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[5-(1,1,2,2-tetrafluoroethyl)tetrazol-1-yl]propanoic acid is CC(C(=O)O)n1nnnc1C(F)(F)C(F)F.
What is the InChIKey of 2-[5-(1,1,2,2-tetrafluoroethyl)tetrazol-1-yl]propanoic acid?
The InChIKey is RBQCZLQPZVXHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F4N4O2/c1-2(3(15)16)14-5(11-12-13-14)6(9,10)4(7)8/h2,4H,1H3,(H,15,16).
What are the key properties of 2-[5-(1,1,2,2-tetrafluoroethyl)tetrazol-1-yl]propanoic acid?
2-[5-(1,1,2,2-tetrafluoroethyl)tetrazol-1-yl]propanoic acid has a molecular weight of 242.13 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,1,2,2-tetrafluoroethyl)tetrazol-1-yl]propanoic acid is sourced from PubChem (CID 79660293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).