3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]tetrazol-1-yl]propanoic acid

C11H8F4N4O2 — CID 66040610

IUPAC3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]tetrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1nnnc1-c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C11H8F4N4O2/c12-8-2-1-6(5-7(8)11(13,14)15)10-16-17-18-19(10)4-3-9(20)21/h1-2,5H,3-4H2,(H,20,21)
InChIKeyPERWZTCOLVCGCV-UHFFFAOYSA-N
MW304.20 g/mol
LogP1.97
Rot. Bonds4

About 3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]tetrazol-1-yl]propanoic acid

3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]tetrazol-1-yl]propanoic acid (PubChem CID 66040610) has the molecular formula C11H8F4N4O2 and a molecular weight of 304.20 g/mol. Its IUPAC name is 3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]tetrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]tetrazol-1-yl]propanoic acid
PubChem CID66040610
Molecular FormulaC11H8F4N4O2
Molecular Weight304.20 g/mol
Exact Mass304.06
IUPAC Name3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]tetrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1nnnc1-c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C11H8F4N4O2/c12-8-2-1-6(5-7(8)11(13,14)15)10-16-17-18-19(10)4-3-9(20)21/h1-2,5H,3-4H2,(H,20,21)
InChIKeyPERWZTCOLVCGCV-UHFFFAOYSA-N
XLogP1.97
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.20
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]tetrazol-1-yl]propanoic acid?
The IUPAC name of 3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]tetrazol-1-yl]propanoic acid (CID 66040610) is 3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]tetrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]tetrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]tetrazol-1-yl]propanoic acid is O=C(O)CCn1nnnc1-c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]tetrazol-1-yl]propanoic acid?
The InChIKey is PERWZTCOLVCGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F4N4O2/c12-8-2-1-6(5-7(8)11(13,14)15)10-16-17-18-19(10)4-3-9(20)21/h1-2,5H,3-4H2,(H,20,21).
What are the key properties of 3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]tetrazol-1-yl]propanoic acid?
3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]tetrazol-1-yl]propanoic acid has a molecular weight of 304.20 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]tetrazol-1-yl]propanoic acid is sourced from PubChem (CID 66040610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).