3-[5-(trifluoromethyl)tetrazol-1-yl]butanoic acid

C6H7F3N4O2 — CID 66042228

IUPAC3-[5-(trifluoromethyl)tetrazol-1-yl]butanoic acid
SMILESCC(CC(=O)O)n1nnnc1C(F)(F)F
InChIInChI=1S/C6H7F3N4O2/c1-3(2-4(14)15)13-5(6(7,8)9)10-11-12-13/h3H,2H2,1H3,(H,14,15)
InChIKeyIHEQHBQLXLBOLE-UHFFFAOYSA-N
MW224.14 g/mol
LogP0.73
Rot. Bonds3

About 3-[5-(trifluoromethyl)tetrazol-1-yl]butanoic acid

3-[5-(trifluoromethyl)tetrazol-1-yl]butanoic acid (PubChem CID 66042228) has the molecular formula C6H7F3N4O2 and a molecular weight of 224.14 g/mol. Its IUPAC name is 3-[5-(trifluoromethyl)tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name3-[5-(trifluoromethyl)tetrazol-1-yl]butanoic acid
PubChem CID66042228
Molecular FormulaC6H7F3N4O2
Molecular Weight224.14 g/mol
Exact Mass224.05
IUPAC Name3-[5-(trifluoromethyl)tetrazol-1-yl]butanoic acid
SMILESCC(CC(=O)O)n1nnnc1C(F)(F)F
InChIInChI=1S/C6H7F3N4O2/c1-3(2-4(14)15)13-5(6(7,8)9)10-11-12-13/h3H,2H2,1H3,(H,14,15)
InChIKeyIHEQHBQLXLBOLE-UHFFFAOYSA-N
XLogP0.73
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.14
LogP ≤ 50.73
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-[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
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-(trifluoromethyl)tetrazol-1-yl]butanoic acid?
The IUPAC name of 3-[5-(trifluoromethyl)tetrazol-1-yl]butanoic acid (CID 66042228) is 3-[5-(trifluoromethyl)tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 3-[5-(trifluoromethyl)tetrazol-1-yl]butanoic acid?
The canonical SMILES for 3-[5-(trifluoromethyl)tetrazol-1-yl]butanoic acid is CC(CC(=O)O)n1nnnc1C(F)(F)F.
What is the InChIKey of 3-[5-(trifluoromethyl)tetrazol-1-yl]butanoic acid?
The InChIKey is IHEQHBQLXLBOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N4O2/c1-3(2-4(14)15)13-5(6(7,8)9)10-11-12-13/h3H,2H2,1H3,(H,14,15).
What are the key properties of 3-[5-(trifluoromethyl)tetrazol-1-yl]butanoic acid?
3-[5-(trifluoromethyl)tetrazol-1-yl]butanoic acid has a molecular weight of 224.14 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(trifluoromethyl)tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 66042228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).