2-[5-(trifluoromethylamino)-1,3,4-oxadiazol-2-yl]phenol

C9H6F3N3O2 — CID 174598037

IUPAC2-[5-(trifluoromethylamino)-1,3,4-oxadiazol-2-yl]phenol
SMILESOc1ccccc1-c1nnc(NC(F)(F)F)o1
InChIInChI=1S/C9H6F3N3O2/c10-9(11,12)13-8-15-14-7(17-8)5-3-1-2-4-6(5)16/h1-4,16H,(H,13,15)
InChIKeyQKXAPVLIMACIJC-UHFFFAOYSA-N
MW245.16 g/mol
LogP2.37
Rot. Bonds2

About 2-[5-(trifluoromethylamino)-1,3,4-oxadiazol-2-yl]phenol

2-[5-(trifluoromethylamino)-1,3,4-oxadiazol-2-yl]phenol (PubChem CID 174598037) has the molecular formula C9H6F3N3O2 and a molecular weight of 245.16 g/mol. Its IUPAC name is 2-[5-(trifluoromethylamino)-1,3,4-oxadiazol-2-yl]phenol.

Molecular Properties

Compound Name2-[5-(trifluoromethylamino)-1,3,4-oxadiazol-2-yl]phenol
PubChem CID174598037
Molecular FormulaC9H6F3N3O2
Molecular Weight245.16 g/mol
Exact Mass245.04
IUPAC Name2-[5-(trifluoromethylamino)-1,3,4-oxadiazol-2-yl]phenol
SMILESOc1ccccc1-c1nnc(NC(F)(F)F)o1
InChIInChI=1S/C9H6F3N3O2/c10-9(11,12)13-8-15-14-7(17-8)5-3-1-2-4-6(5)16/h1-4,16H,(H,13,15)
InChIKeyQKXAPVLIMACIJC-UHFFFAOYSA-N
XLogP2.37
TPSA71.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.16
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(trifluoromethylamino)-1,3,4-oxadiazol-2-yl]phenol?
The IUPAC name of 2-[5-(trifluoromethylamino)-1,3,4-oxadiazol-2-yl]phenol (CID 174598037) is 2-[5-(trifluoromethylamino)-1,3,4-oxadiazol-2-yl]phenol.
What is the SMILES notation for 2-[5-(trifluoromethylamino)-1,3,4-oxadiazol-2-yl]phenol?
The canonical SMILES for 2-[5-(trifluoromethylamino)-1,3,4-oxadiazol-2-yl]phenol is Oc1ccccc1-c1nnc(NC(F)(F)F)o1.
What is the InChIKey of 2-[5-(trifluoromethylamino)-1,3,4-oxadiazol-2-yl]phenol?
The InChIKey is QKXAPVLIMACIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O2/c10-9(11,12)13-8-15-14-7(17-8)5-3-1-2-4-6(5)16/h1-4,16H,(H,13,15).
What are the key properties of 2-[5-(trifluoromethylamino)-1,3,4-oxadiazol-2-yl]phenol?
2-[5-(trifluoromethylamino)-1,3,4-oxadiazol-2-yl]phenol has a molecular weight of 245.16 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(trifluoromethylamino)-1,3,4-oxadiazol-2-yl]phenol is sourced from PubChem (CID 174598037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).