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

C8H11F3N4O2 — CID 66044356

IUPAC3-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]butanoic acid
SMILESCC(CC(=O)O)n1nnnc1CCC(F)(F)F
InChIInChI=1S/C8H11F3N4O2/c1-5(4-7(16)17)15-6(12-13-14-15)2-3-8(9,10)11/h5H,2-4H2,1H3,(H,16,17)
InChIKeyDZMNSGLAWLKVCU-UHFFFAOYSA-N
MW252.20 g/mol
LogP1.20
Rot. Bonds5

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

3-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]butanoic acid (PubChem CID 66044356) has the molecular formula C8H11F3N4O2 and a molecular weight of 252.20 g/mol. Its IUPAC name is 3-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name3-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]butanoic acid
PubChem CID66044356
Molecular FormulaC8H11F3N4O2
Molecular Weight252.20 g/mol
Exact Mass252.08
IUPAC Name3-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]butanoic acid
SMILESCC(CC(=O)O)n1nnnc1CCC(F)(F)F
InChIInChI=1S/C8H11F3N4O2/c1-5(4-7(16)17)15-6(12-13-14-15)2-3-8(9,10)11/h5H,2-4H2,1H3,(H,16,17)
InChIKeyDZMNSGLAWLKVCU-UHFFFAOYSA-N
XLogP1.20
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 51.20
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-(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-(3,3,3-trifluoropropyl)tetrazol-1-yl]butanoic acid?
The IUPAC name of 3-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]butanoic acid (CID 66044356) is 3-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 3-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]butanoic acid?
The canonical SMILES for 3-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]butanoic acid is CC(CC(=O)O)n1nnnc1CCC(F)(F)F.
What is the InChIKey of 3-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]butanoic acid?
The InChIKey is DZMNSGLAWLKVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O2/c1-5(4-7(16)17)15-6(12-13-14-15)2-3-8(9,10)11/h5H,2-4H2,1H3,(H,16,17).
What are the key properties of 3-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]butanoic acid?
3-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]butanoic acid has a molecular weight of 252.20 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 66044356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).