2-methyl-4-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]butanoic acid

C8H9F5N4O2 — CID 80541415

IUPAC2-methyl-4-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]butanoic acid
SMILESCC(CCn1nnnc1C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H9F5N4O2/c1-4(5(18)19)2-3-17-6(14-15-16-17)7(9,10)8(11,12)13/h4H,2-3H2,1H3,(H,18,19)
InChIKeyCEVASPIECWSWSF-UHFFFAOYSA-N
MW288.18 g/mol
LogP1.44
Rot. Bonds5

About 2-methyl-4-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]butanoic acid

2-methyl-4-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]butanoic acid (PubChem CID 80541415) has the molecular formula C8H9F5N4O2 and a molecular weight of 288.18 g/mol. Its IUPAC name is 2-methyl-4-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]butanoic acid
PubChem CID80541415
Molecular FormulaC8H9F5N4O2
Molecular Weight288.18 g/mol
Exact Mass288.06
IUPAC Name2-methyl-4-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]butanoic acid
SMILESCC(CCn1nnnc1C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H9F5N4O2/c1-4(5(18)19)2-3-17-6(14-15-16-17)7(9,10)8(11,12)13/h4H,2-3H2,1H3,(H,18,19)
InChIKeyCEVASPIECWSWSF-UHFFFAOYSA-N
XLogP1.44
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.18
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
4-[5-(Trifluoromethyl)tetrazol-1-yl]butanoic acid
CID 65815883
3-[5-(1,1,2,2,2-Pentafluoroethyl)tetrazol-1-yl]butanoic acid
CID 66043863
4-[5-(Difluoromethyl)tetrazol-1-yl]butanoic acid
CID 66043892
3-[5-(3,3,3-Trifluoropropyl)tetrazol-1-yl]butanoic acid
CID 66044356
4-[5-(1,1,2,2,2-Pentafluoroethyl)tetrazol-1-yl]butanoic acid
CID 66044387
3-[5-(Difluoromethyl)tetrazol-1-yl]-2-methylpropanoic acid
CID 66044609
4-[5-(3,3,3-Trifluoropropyl)tetrazol-1-yl]butanoic acid
CID 66045109
2-Methyl-3-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]propanoic acid
CID 66045314
2-Methyl-3-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]propanoic acid
CID 66045801
2-Methyl-3-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic acid
CID 66046283

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]butanoic acid?
The IUPAC name of 2-methyl-4-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]butanoic acid (CID 80541415) is 2-methyl-4-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 2-methyl-4-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]butanoic acid?
The canonical SMILES for 2-methyl-4-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]butanoic acid is CC(CCn1nnnc1C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-4-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]butanoic acid?
The InChIKey is CEVASPIECWSWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F5N4O2/c1-4(5(18)19)2-3-17-6(14-15-16-17)7(9,10)8(11,12)13/h4H,2-3H2,1H3,(H,18,19).
What are the key properties of 2-methyl-4-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]butanoic acid?
2-methyl-4-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]butanoic acid has a molecular weight of 288.18 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 80541415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).