1-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid

C9H11F3N4O2 — CID 81167934

IUPAC1-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(n2nnnc2CCC(F)(F)F)CCC1
InChIInChI=1S/C9H11F3N4O2/c10-9(11,12)5-2-6-13-14-15-16(6)8(7(17)18)3-1-4-8/h1-5H2,(H,17,18)
InChIKeyZJRSMAJTJZRULK-UHFFFAOYSA-N
MW264.21 g/mol
LogP1.13
Rot. Bonds4

About 1-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid

1-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid (PubChem CID 81167934) has the molecular formula C9H11F3N4O2 and a molecular weight of 264.21 g/mol. Its IUPAC name is 1-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid
PubChem CID81167934
Molecular FormulaC9H11F3N4O2
Molecular Weight264.21 g/mol
Exact Mass264.08
IUPAC Name1-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(n2nnnc2CCC(F)(F)F)CCC1
InChIInChI=1S/C9H11F3N4O2/c10-9(11,12)5-2-6-13-14-15-16(6)8(7(17)18)3-1-4-8/h1-5H2,(H,17,18)
InChIKeyZJRSMAJTJZRULK-UHFFFAOYSA-N
XLogP1.13
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.21
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid (CID 81167934) is 1-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid is O=C(O)C1(n2nnnc2CCC(F)(F)F)CCC1.
What is the InChIKey of 1-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid?
The InChIKey is ZJRSMAJTJZRULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O2/c10-9(11,12)5-2-6-13-14-15-16(6)8(7(17)18)3-1-4-8/h1-5H2,(H,17,18).
What are the key properties of 1-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid?
1-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid has a molecular weight of 264.21 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81167934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).