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

C7H9F3N4O2 — CID 66041990

IUPAC2-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nnnc1CCC(F)(F)F
InChIInChI=1S/C7H9F3N4O2/c1-4(6(15)16)14-5(11-12-13-14)2-3-7(8,9)10/h4H,2-3H2,1H3,(H,15,16)
InChIKeyVCKIGUQDTIAYNB-UHFFFAOYSA-N
MW238.17 g/mol
LogP0.81
Rot. Bonds4

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

2-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic acid (PubChem CID 66041990) has the molecular formula C7H9F3N4O2 and a molecular weight of 238.17 g/mol. Its IUPAC name is 2-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic acid
PubChem CID66041990
Molecular FormulaC7H9F3N4O2
Molecular Weight238.17 g/mol
Exact Mass238.07
IUPAC Name2-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nnnc1CCC(F)(F)F
InChIInChI=1S/C7H9F3N4O2/c1-4(6(15)16)14-5(11-12-13-14)2-3-7(8,9)10/h4H,2-3H2,1H3,(H,15,16)
InChIKeyVCKIGUQDTIAYNB-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-(5-tert-butyl-1H-1,2,3,4-tetrazol-1-yl)propanoic acid
CID 66040575
2-(5-(Difluoromethyl)-1H-tetrazol-1-yl)acetic acid
CID 66043573
2-[5-Methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid
CID 86711687
2-[5-(2,2,2-Trifluoroethyl)tetrazol-1-yl]acetic acid
CID 66008475
2-[5-(3,3,3-Trifluoropropyl)tetrazol-1-yl]acetic acid
CID 66040573
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-(3,3,3-Trifluoropropyl)tetrazol-1-yl]propanoic acid
CID 66042029
2-[5-(Difluoromethyl)tetrazol-1-yl]-2-methylpropanoic acid
CID 66042203

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic acid?
The IUPAC name of 2-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic acid (CID 66041990) is 2-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic acid is CC(C(=O)O)n1nnnc1CCC(F)(F)F.
What is the InChIKey of 2-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic acid?
The InChIKey is VCKIGUQDTIAYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N4O2/c1-4(6(15)16)14-5(11-12-13-14)2-3-7(8,9)10/h4H,2-3H2,1H3,(H,15,16).
What are the key properties of 2-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic acid?
2-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic 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 2-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic acid is sourced from PubChem (CID 66041990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).