2-[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid

C8H12F2N4O3 — CID 103213478

IUPAC2-[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nnnc1CCOCC(F)F
InChIInChI=1S/C8H12F2N4O3/c1-5(8(15)16)14-7(11-12-13-14)2-3-17-4-6(9)10/h5-6H,2-4H2,1H3,(H,15,16)
InChIKeyCGIPJFFOZCOXRP-UHFFFAOYSA-N
MW250.20 g/mol
LogP0.14
Rot. Bonds7

About 2-[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid

2-[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid (PubChem CID 103213478) has the molecular formula C8H12F2N4O3 and a molecular weight of 250.20 g/mol. Its IUPAC name is 2-[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid
PubChem CID103213478
Molecular FormulaC8H12F2N4O3
Molecular Weight250.20 g/mol
Exact Mass250.09
IUPAC Name2-[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nnnc1CCOCC(F)F
InChIInChI=1S/C8H12F2N4O3/c1-5(8(15)16)14-7(11-12-13-14)2-3-17-4-6(9)10/h5-6H,2-4H2,1H3,(H,15,16)
InChIKeyCGIPJFFOZCOXRP-UHFFFAOYSA-N
XLogP0.14
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.20
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(5-tert-butyl-1H-1,2,3,4-tetrazol-1-yl)propanoic acid
CID 66040575
Ethyl 2-[5-(difluoromethyl)tetrazol-1-yl]acetate
CID 165139363
2-[5-(2,2,2-Trifluoroethyl)tetrazol-1-yl]acetic acid
CID 66008475
2-[5-(2,2,2-Trifluoroethyl)tetrazol-1-yl]propanoic acid
CID 66041373
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
2-[5-(3,3,3-Trifluoropropyl)tetrazol-1-yl]propanoic acid
CID 66041990
3-[5-(2,2,2-Trifluoroethyl)tetrazol-1-yl]butanoic acid
CID 66042225
2-[5-(Difluoromethyl)tetrazol-1-yl]propanoic acid
CID 66043589
3-[5-(3,3,3-Trifluoropropyl)tetrazol-1-yl]butanoic acid
CID 66044356
Ethyl 1-[3-(2,2,2-trifluoroethoxy)propyl]tetrazole-5-carboxylate
CID 79317372
2-[5-(1,1,2,2-Tetrafluoroethyl)tetrazol-1-yl]propanoic acid
CID 79660293

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid?
The IUPAC name of 2-[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid (CID 103213478) is 2-[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid is CC(C(=O)O)n1nnnc1CCOCC(F)F.
What is the InChIKey of 2-[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid?
The InChIKey is CGIPJFFOZCOXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N4O3/c1-5(8(15)16)14-7(11-12-13-14)2-3-17-4-6(9)10/h5-6H,2-4H2,1H3,(H,15,16).
What are the key properties of 2-[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid?
2-[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid has a molecular weight of 250.20 g/mol, XLogP of 0.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid is sourced from PubChem (CID 103213478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).