2-methyl-3-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic acid

C8H11F3N4O2 — CID 66046283

IUPAC2-methyl-3-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic acid
SMILESCC(Cn1nnnc1CCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H11F3N4O2/c1-5(7(16)17)4-15-6(12-13-14-15)2-3-8(9,10)11/h5H,2-4H2,1H3,(H,16,17)
InChIKeyASVPGVTYENBUII-UHFFFAOYSA-N
MW252.20 g/mol
LogP0.89
Rot. Bonds5

About 2-methyl-3-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic acid

2-methyl-3-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic acid (PubChem CID 66046283) has the molecular formula C8H11F3N4O2 and a molecular weight of 252.20 g/mol. Its IUPAC name is 2-methyl-3-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic acid
PubChem CID66046283
Molecular FormulaC8H11F3N4O2
Molecular Weight252.20 g/mol
Exact Mass252.08
IUPAC Name2-methyl-3-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic acid
SMILESCC(Cn1nnnc1CCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H11F3N4O2/c1-5(7(16)17)4-15-6(12-13-14-15)2-3-8(9,10)11/h5H,2-4H2,1H3,(H,16,17)
InChIKeyASVPGVTYENBUII-UHFFFAOYSA-N
XLogP0.89
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 ≤ 50.89
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
Ethyl 4,4-difluoro-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]butanoate
CID 170239343
4,4-Difluoro-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]butanoic acid
CID 176393359
1-Butyl-5-carboxymethyl-4-(2-cyano-ethyl)-4h-tetrazolium bromide
CID 24799025
3-[5-(Trifluoromethyl)tetrazol-1-yl]propanoic acid
CID 65813767
3-[5-(Difluoromethyl)tetrazol-1-yl]propanoic acid
CID 66041016
3-[5-(2,2,2-Trifluoroethyl)tetrazol-1-yl]propanoic acid
CID 66041207
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
3-[5-(3,3,3-Trifluoropropyl)tetrazol-1-yl]propanoic acid
CID 66042029
3-[5-(2,2,2-Trifluoroethyl)tetrazol-1-yl]butanoic acid
CID 66042225

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic acid?
The IUPAC name of 2-methyl-3-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic acid (CID 66046283) is 2-methyl-3-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-3-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic acid is CC(Cn1nnnc1CCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-3-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic acid?
The InChIKey is ASVPGVTYENBUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O2/c1-5(7(16)17)4-15-6(12-13-14-15)2-3-8(9,10)11/h5H,2-4H2,1H3,(H,16,17).
What are the key properties of 2-methyl-3-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic acid?
2-methyl-3-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic acid has a molecular weight of 252.20 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic acid is sourced from PubChem (CID 66046283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).