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

C7H9F3N4O2 — CID 66045314

IUPAC2-methyl-3-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]propanoic acid
SMILESCC(Cn1nnnc1CC(F)(F)F)C(=O)O
InChIInChI=1S/C7H9F3N4O2/c1-4(6(15)16)3-14-5(11-12-13-14)2-7(8,9)10/h4H,2-3H2,1H3,(H,15,16)
InChIKeyCHLIVOSOCJWBCZ-UHFFFAOYSA-N
MW238.17 g/mol
LogP0.50
Rot. Bonds4

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

2-methyl-3-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]propanoic acid (PubChem CID 66045314) has the molecular formula C7H9F3N4O2 and a molecular weight of 238.17 g/mol. Its IUPAC name is 2-methyl-3-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]propanoic acid
PubChem CID66045314
Molecular FormulaC7H9F3N4O2
Molecular Weight238.17 g/mol
Exact Mass238.07
IUPAC Name2-methyl-3-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]propanoic acid
SMILESCC(Cn1nnnc1CC(F)(F)F)C(=O)O
InChIInChI=1S/C7H9F3N4O2/c1-4(6(15)16)3-14-5(11-12-13-14)2-7(8,9)10/h4H,2-3H2,1H3,(H,15,16)
InChIKeyCHLIVOSOCJWBCZ-UHFFFAOYSA-N
XLogP0.50
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 ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]propanoic acid?
The IUPAC name of 2-methyl-3-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]propanoic acid (CID 66045314) is 2-methyl-3-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-3-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]propanoic acid is CC(Cn1nnnc1CC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-3-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]propanoic acid?
The InChIKey is CHLIVOSOCJWBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N4O2/c1-4(6(15)16)3-14-5(11-12-13-14)2-7(8,9)10/h4H,2-3H2,1H3,(H,15,16).
What are the key properties of 2-methyl-3-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]propanoic acid?
2-methyl-3-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]propanoic acid has a molecular weight of 238.17 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]propanoic acid is sourced from PubChem (CID 66045314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).