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

C7H9F3N4O2 — CID 66047230

IUPAC4-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid
SMILESO=C(O)CCCn1nnnc1CC(F)(F)F
InChIInChI=1S/C7H9F3N4O2/c8-7(9,10)4-5-11-12-13-14(5)3-1-2-6(15)16/h1-4H2,(H,15,16)
InChIKeyWPCQNXVWFQUCAY-UHFFFAOYSA-N
MW238.17 g/mol
LogP0.64
Rot. Bonds5

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

4-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid (PubChem CID 66047230) has the molecular formula C7H9F3N4O2 and a molecular weight of 238.17 g/mol. Its IUPAC name is 4-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid
PubChem CID66047230
Molecular FormulaC7H9F3N4O2
Molecular Weight238.17 g/mol
Exact Mass238.07
IUPAC Name4-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid
SMILESO=C(O)CCCn1nnnc1CC(F)(F)F
InChIInChI=1S/C7H9F3N4O2/c8-7(9,10)4-5-11-12-13-14(5)3-1-2-6(15)16/h1-4H2,(H,15,16)
InChIKeyWPCQNXVWFQUCAY-UHFFFAOYSA-N
XLogP0.64
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.17
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid?
The IUPAC name of 4-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid (CID 66047230) is 4-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid?
The canonical SMILES for 4-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid is O=C(O)CCCn1nnnc1CC(F)(F)F.
What is the InChIKey of 4-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid?
The InChIKey is WPCQNXVWFQUCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N4O2/c8-7(9,10)4-5-11-12-13-14(5)3-1-2-6(15)16/h1-4H2,(H,15,16).
What are the key properties of 4-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid?
4-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid has a molecular weight of 238.17 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 66047230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).