3-amino-4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid

C16H10F3N3O3 — CID 21105741

IUPAC3-amino-4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESNc1cc(C(=O)O)ccc1-c1nnc(-c2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C16H10F3N3O3/c17-16(18,19)10-4-1-8(2-5-10)13-21-22-14(25-13)11-6-3-9(15(23)24)7-12(11)20/h1-7H,20H2,(H,23,24)
InChIKeyPDSXZHRWJCCUME-UHFFFAOYSA-N
MW349.27 g/mol
LogP3.70
Rot. Bonds3

About 3-amino-4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid

3-amino-4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid (PubChem CID 21105741) has the molecular formula C16H10F3N3O3 and a molecular weight of 349.27 g/mol. Its IUPAC name is 3-amino-4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid
PubChem CID21105741
Molecular FormulaC16H10F3N3O3
Molecular Weight349.27 g/mol
Exact Mass349.07
IUPAC Name3-amino-4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESNc1cc(C(=O)O)ccc1-c1nnc(-c2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C16H10F3N3O3/c17-16(18,19)10-4-1-8(2-5-10)13-21-22-14(25-13)11-6-3-9(15(23)24)7-12(11)20/h1-7H,20H2,(H,23,24)
InChIKeyPDSXZHRWJCCUME-UHFFFAOYSA-N
XLogP3.70
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid?
The IUPAC name of 3-amino-4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid (CID 21105741) is 3-amino-4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid.
What is the SMILES notation for 3-amino-4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid?
The canonical SMILES for 3-amino-4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid is Nc1cc(C(=O)O)ccc1-c1nnc(-c2ccc(C(F)(F)F)cc2)o1.
What is the InChIKey of 3-amino-4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid?
The InChIKey is PDSXZHRWJCCUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O3/c17-16(18,19)10-4-1-8(2-5-10)13-21-22-14(25-13)11-6-3-9(15(23)24)7-12(11)20/h1-7H,20H2,(H,23,24).
What are the key properties of 3-amino-4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid?
3-amino-4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid has a molecular weight of 349.27 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid is sourced from PubChem (CID 21105741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).