3-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanoic acid

C11H9F3N4O2 — CID 90673044

IUPAC3-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanoic acid
SMILESO=C(O)CCn1nnc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C11H9F3N4O2/c12-11(13,14)8-3-1-2-7(6-8)10-15-17-18(16-10)5-4-9(19)20/h1-3,6H,4-5H2,(H,19,20)
InChIKeyMBDKTMQBQVJHEX-UHFFFAOYSA-N
MW286.21 g/mol
LogP1.83
Rot. Bonds4

About 3-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanoic acid

3-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanoic acid (PubChem CID 90673044) has the molecular formula C11H9F3N4O2 and a molecular weight of 286.21 g/mol. Its IUPAC name is 3-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanoic acid
PubChem CID90673044
Molecular FormulaC11H9F3N4O2
Molecular Weight286.21 g/mol
Exact Mass286.07
IUPAC Name3-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanoic acid
SMILESO=C(O)CCn1nnc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C11H9F3N4O2/c12-11(13,14)8-3-1-2-7(6-8)10-15-17-18(16-10)5-4-9(19)20/h1-3,6H,4-5H2,(H,19,20)
InChIKeyMBDKTMQBQVJHEX-UHFFFAOYSA-N
XLogP1.83
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanoic acid?
The IUPAC name of 3-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanoic acid (CID 90673044) is 3-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanoic acid is O=C(O)CCn1nnc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 3-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanoic acid?
The InChIKey is MBDKTMQBQVJHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O2/c12-11(13,14)8-3-1-2-7(6-8)10-15-17-18(16-10)5-4-9(19)20/h1-3,6H,4-5H2,(H,19,20).
What are the key properties of 3-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanoic acid?
3-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanoic acid has a molecular weight of 286.21 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanoic acid is sourced from PubChem (CID 90673044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).