3-(2-fluorophenyl)-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanoic acid

C12H8F4N2O2S — CID 114450455

IUPAC3-(2-fluorophenyl)-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanoic acid
SMILESO=C(O)C(Cc1ccccc1F)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C12H8F4N2O2S/c13-8-4-2-1-3-6(8)5-7(10(19)20)9-17-18-11(21-9)12(14,15)16/h1-4,7H,5H2,(H,19,20)
InChIKeyKXBOBVFDFBNLRN-UHFFFAOYSA-N
MW320.27 g/mol
LogP3.11
Rot. Bonds4

About 3-(2-fluorophenyl)-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanoic acid

3-(2-fluorophenyl)-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanoic acid (PubChem CID 114450455) has the molecular formula C12H8F4N2O2S and a molecular weight of 320.27 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-(2-fluorophenyl)-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanoic acid
PubChem CID114450455
Molecular FormulaC12H8F4N2O2S
Molecular Weight320.27 g/mol
Exact Mass320.02
IUPAC Name3-(2-fluorophenyl)-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanoic acid
SMILESO=C(O)C(Cc1ccccc1F)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C12H8F4N2O2S/c13-8-4-2-1-3-6(8)5-7(10(19)20)9-17-18-11(21-9)12(14,15)16/h1-4,7H,5H2,(H,19,20)
InChIKeyKXBOBVFDFBNLRN-UHFFFAOYSA-N
XLogP3.11
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanoic acid?
The IUPAC name of 3-(2-fluorophenyl)-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanoic acid (CID 114450455) is 3-(2-fluorophenyl)-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanoic acid.
What is the SMILES notation for 3-(2-fluorophenyl)-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanoic acid?
The canonical SMILES for 3-(2-fluorophenyl)-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanoic acid is O=C(O)C(Cc1ccccc1F)c1nnc(C(F)(F)F)s1.
What is the InChIKey of 3-(2-fluorophenyl)-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanoic acid?
The InChIKey is KXBOBVFDFBNLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F4N2O2S/c13-8-4-2-1-3-6(8)5-7(10(19)20)9-17-18-11(21-9)12(14,15)16/h1-4,7H,5H2,(H,19,20).
What are the key properties of 3-(2-fluorophenyl)-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanoic acid?
3-(2-fluorophenyl)-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanoic acid has a molecular weight of 320.27 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanoic acid is sourced from PubChem (CID 114450455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).