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

C8H12F2N4O2 — CID 84697388

IUPAC2-[1-(3,3-difluorobutyl)tetrazol-5-yl]propanoic acid
SMILESCC(C(=O)O)c1nnnn1CCC(C)(F)F
InChIInChI=1S/C8H12F2N4O2/c1-5(7(15)16)6-11-12-13-14(6)4-3-8(2,9)10/h5H,3-4H2,1-2H3,(H,15,16)
InChIKeyFRFZUKKPLJJOSN-UHFFFAOYSA-N
MW234.21 g/mol
LogP0.91
Rot. Bonds5

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

2-[1-(3,3-difluorobutyl)tetrazol-5-yl]propanoic acid (PubChem CID 84697388) has the molecular formula C8H12F2N4O2 and a molecular weight of 234.21 g/mol. Its IUPAC name is 2-[1-(3,3-difluorobutyl)tetrazol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(3,3-difluorobutyl)tetrazol-5-yl]propanoic acid
PubChem CID84697388
Molecular FormulaC8H12F2N4O2
Molecular Weight234.21 g/mol
Exact Mass234.09
IUPAC Name2-[1-(3,3-difluorobutyl)tetrazol-5-yl]propanoic acid
SMILESCC(C(=O)O)c1nnnn1CCC(C)(F)F
InChIInChI=1S/C8H12F2N4O2/c1-5(7(15)16)6-11-12-13-14(6)4-3-8(2,9)10/h5H,3-4H2,1-2H3,(H,15,16)
InChIKeyFRFZUKKPLJJOSN-UHFFFAOYSA-N
XLogP0.91
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,3-difluorobutyl)tetrazol-5-yl]propanoic acid?
The IUPAC name of 2-[1-(3,3-difluorobutyl)tetrazol-5-yl]propanoic acid (CID 84697388) is 2-[1-(3,3-difluorobutyl)tetrazol-5-yl]propanoic acid.
What is the SMILES notation for 2-[1-(3,3-difluorobutyl)tetrazol-5-yl]propanoic acid?
The canonical SMILES for 2-[1-(3,3-difluorobutyl)tetrazol-5-yl]propanoic acid is CC(C(=O)O)c1nnnn1CCC(C)(F)F.
What is the InChIKey of 2-[1-(3,3-difluorobutyl)tetrazol-5-yl]propanoic acid?
The InChIKey is FRFZUKKPLJJOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N4O2/c1-5(7(15)16)6-11-12-13-14(6)4-3-8(2,9)10/h5H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 2-[1-(3,3-difluorobutyl)tetrazol-5-yl]propanoic acid?
2-[1-(3,3-difluorobutyl)tetrazol-5-yl]propanoic acid has a molecular weight of 234.21 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,3-difluorobutyl)tetrazol-5-yl]propanoic acid is sourced from PubChem (CID 84697388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).