3-cyclopropyl-3-[5-(trifluoromethyl)tetrazol-1-yl]propanoic acid

C8H9F3N4O2 — CID 82003094

IUPAC3-cyclopropyl-3-[5-(trifluoromethyl)tetrazol-1-yl]propanoic acid
SMILESO=C(O)CC(C1CC1)n1nnnc1C(F)(F)F
InChIInChI=1S/C8H9F3N4O2/c9-8(10,11)7-12-13-14-15(7)5(3-6(16)17)4-1-2-4/h4-5H,1-3H2,(H,16,17)
InChIKeyKGHOROIVFIJJPM-UHFFFAOYSA-N
MW250.18 g/mol
LogP1.12
Rot. Bonds4

About 3-cyclopropyl-3-[5-(trifluoromethyl)tetrazol-1-yl]propanoic acid

3-cyclopropyl-3-[5-(trifluoromethyl)tetrazol-1-yl]propanoic acid (PubChem CID 82003094) has the molecular formula C8H9F3N4O2 and a molecular weight of 250.18 g/mol. Its IUPAC name is 3-cyclopropyl-3-[5-(trifluoromethyl)tetrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[5-(trifluoromethyl)tetrazol-1-yl]propanoic acid
PubChem CID82003094
Molecular FormulaC8H9F3N4O2
Molecular Weight250.18 g/mol
Exact Mass250.07
IUPAC Name3-cyclopropyl-3-[5-(trifluoromethyl)tetrazol-1-yl]propanoic acid
SMILESO=C(O)CC(C1CC1)n1nnnc1C(F)(F)F
InChIInChI=1S/C8H9F3N4O2/c9-8(10,11)7-12-13-14-15(7)5(3-6(16)17)4-1-2-4/h4-5H,1-3H2,(H,16,17)
InChIKeyKGHOROIVFIJJPM-UHFFFAOYSA-N
XLogP1.12
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[5-(trifluoromethyl)tetrazol-1-yl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[5-(trifluoromethyl)tetrazol-1-yl]propanoic acid (CID 82003094) is 3-cyclopropyl-3-[5-(trifluoromethyl)tetrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[5-(trifluoromethyl)tetrazol-1-yl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[5-(trifluoromethyl)tetrazol-1-yl]propanoic acid is O=C(O)CC(C1CC1)n1nnnc1C(F)(F)F.
What is the InChIKey of 3-cyclopropyl-3-[5-(trifluoromethyl)tetrazol-1-yl]propanoic acid?
The InChIKey is KGHOROIVFIJJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4O2/c9-8(10,11)7-12-13-14-15(7)5(3-6(16)17)4-1-2-4/h4-5H,1-3H2,(H,16,17).
What are the key properties of 3-cyclopropyl-3-[5-(trifluoromethyl)tetrazol-1-yl]propanoic acid?
3-cyclopropyl-3-[5-(trifluoromethyl)tetrazol-1-yl]propanoic acid has a molecular weight of 250.18 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[5-(trifluoromethyl)tetrazol-1-yl]propanoic acid is sourced from PubChem (CID 82003094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).