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

C7H9F3N4O2 — CID 66042225

IUPAC3-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid
SMILESCC(CC(=O)O)n1nnnc1CC(F)(F)F
InChIInChI=1S/C7H9F3N4O2/c1-4(2-6(15)16)14-5(11-12-13-14)3-7(8,9)10/h4H,2-3H2,1H3,(H,15,16)
InChIKeyXPIVVNKIJUVROL-UHFFFAOYSA-N
MW238.17 g/mol
LogP0.81
Rot. Bonds4

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

3-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid (PubChem CID 66042225) has the molecular formula C7H9F3N4O2 and a molecular weight of 238.17 g/mol. Its IUPAC name is 3-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name3-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid
PubChem CID66042225
Molecular FormulaC7H9F3N4O2
Molecular Weight238.17 g/mol
Exact Mass238.07
IUPAC Name3-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid
SMILESCC(CC(=O)O)n1nnnc1CC(F)(F)F
InChIInChI=1S/C7H9F3N4O2/c1-4(2-6(15)16)14-5(11-12-13-14)3-7(8,9)10/h4H,2-3H2,1H3,(H,15,16)
InChIKeyXPIVVNKIJUVROL-UHFFFAOYSA-N
XLogP0.81
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.17
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(3,5-Dimethyl-1,2,4-triazol-1-yl)-4,4,4-trifluorobutanoic acid
CID 63072713
3-(3,5-Diethyl-1,2,4-triazol-1-yl)-4,4,4-trifluorobutanoic acid
CID 65701433
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-(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 3-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid?
The IUPAC name of 3-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid (CID 66042225) is 3-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 3-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid?
The canonical SMILES for 3-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid is CC(CC(=O)O)n1nnnc1CC(F)(F)F.
What is the InChIKey of 3-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid?
The InChIKey is XPIVVNKIJUVROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N4O2/c1-4(2-6(15)16)14-5(11-12-13-14)3-7(8,9)10/h4H,2-3H2,1H3,(H,15,16).
What are the key properties of 3-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid?
3-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid has a molecular weight of 238.17 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 66042225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).