2-methyl-4-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]butanoic acid

C9H13F3N4O2 — CID 80541367

IUPAC2-methyl-4-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]butanoic acid
SMILESCC(CCn1nnnc1CCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H13F3N4O2/c1-6(8(17)18)3-5-16-7(13-14-15-16)2-4-9(10,11)12/h6H,2-5H2,1H3,(H,17,18)
InChIKeyBKEIPYCYRAFIQA-UHFFFAOYSA-N
MW266.22 g/mol
LogP1.28
Rot. Bonds6

About 2-methyl-4-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]butanoic acid

2-methyl-4-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]butanoic acid (PubChem CID 80541367) has the molecular formula C9H13F3N4O2 and a molecular weight of 266.22 g/mol. Its IUPAC name is 2-methyl-4-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]butanoic acid
PubChem CID80541367
Molecular FormulaC9H13F3N4O2
Molecular Weight266.22 g/mol
Exact Mass266.10
IUPAC Name2-methyl-4-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]butanoic acid
SMILESCC(CCn1nnnc1CCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H13F3N4O2/c1-6(8(17)18)3-5-16-7(13-14-15-16)2-4-9(10,11)12/h6H,2-5H2,1H3,(H,17,18)
InChIKeyBKEIPYCYRAFIQA-UHFFFAOYSA-N
XLogP1.28
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
1-[(1-Propyltetrazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710194
4-[5-(Trifluoromethyl)tetrazol-1-yl]butanoic acid
CID 65815883
3-[5-(Difluoromethyl)tetrazol-1-yl]butanoic acid
CID 66041423
3-[5-(3,3,3-Trifluoropropyl)tetrazol-1-yl]propanoic acid
CID 66042029
3-[5-(2,2,2-Trifluoroethyl)tetrazol-1-yl]butanoic acid
CID 66042225
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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]butanoic acid?
The IUPAC name of 2-methyl-4-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]butanoic acid (CID 80541367) is 2-methyl-4-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 2-methyl-4-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]butanoic acid?
The canonical SMILES for 2-methyl-4-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]butanoic acid is CC(CCn1nnnc1CCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-4-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]butanoic acid?
The InChIKey is BKEIPYCYRAFIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O2/c1-6(8(17)18)3-5-16-7(13-14-15-16)2-4-9(10,11)12/h6H,2-5H2,1H3,(H,17,18).
What are the key properties of 2-methyl-4-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]butanoic acid?
2-methyl-4-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]butanoic acid has a molecular weight of 266.22 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 80541367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).