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

C15H10F3N3O2 — CID 110456393

IUPAC4-[[5-(2,3,4-trifluoroanilino)-1,3,4-oxadiazol-2-yl]methyl]phenol
SMILESOc1ccc(Cc2nnc(Nc3ccc(F)c(F)c3F)o2)cc1
InChIInChI=1S/C15H10F3N3O2/c16-10-5-6-11(14(18)13(10)17)19-15-21-20-12(23-15)7-8-1-3-9(22)4-2-8/h1-6,22H,7H2,(H,19,21)
InChIKeyHTWRTRRWKUVJCB-UHFFFAOYSA-N
MW321.26 g/mol
LogP3.53
Rot. Bonds4

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

4-[[5-(2,3,4-trifluoroanilino)-1,3,4-oxadiazol-2-yl]methyl]phenol (PubChem CID 110456393) has the molecular formula C15H10F3N3O2 and a molecular weight of 321.26 g/mol. Its IUPAC name is 4-[[5-(2,3,4-trifluoroanilino)-1,3,4-oxadiazol-2-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[5-(2,3,4-trifluoroanilino)-1,3,4-oxadiazol-2-yl]methyl]phenol
PubChem CID110456393
Molecular FormulaC15H10F3N3O2
Molecular Weight321.26 g/mol
Exact Mass321.07
IUPAC Name4-[[5-(2,3,4-trifluoroanilino)-1,3,4-oxadiazol-2-yl]methyl]phenol
SMILESOc1ccc(Cc2nnc(Nc3ccc(F)c(F)c3F)o2)cc1
InChIInChI=1S/C15H10F3N3O2/c16-10-5-6-11(14(18)13(10)17)19-15-21-20-12(23-15)7-8-1-3-9(22)4-2-8/h1-6,22H,7H2,(H,19,21)
InChIKeyHTWRTRRWKUVJCB-UHFFFAOYSA-N
XLogP3.53
TPSA71.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-[(4-chlorophenyl)methyl]-N-(2-methylphenyl)-1,3,4-oxadiazol-2-amine
CID 24866777
4-[[5-(1,3-benzodioxol-5-ylamino)-1,3,4-oxadiazol-2-yl]methyl]phenol
CID 110456282
5-(2-aminoethyl)-N-(2,3-difluorophenyl)-1,3,4-oxadiazol-2-amine
CID 106969727
N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,4-difluorobenzamide
CID 43973703
N-(2,3-difluorophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106969724
N-(2-fluorophenyl)-5-(methylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106968128
N-(4-chloro-2-fluorophenyl)-5-[(cyclopropylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106959963
5-benzyl-N-(3-methyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-amine
CID 141297233
3-[2-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]propanamide
CID 146021000
5-(2-chloroethyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
CID 106957638
5-(chloromethyl)-N-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-amine
CID 106958967
2,6-difluoro-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43974057

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2,3,4-trifluoroanilino)-1,3,4-oxadiazol-2-yl]methyl]phenol?
The IUPAC name of 4-[[5-(2,3,4-trifluoroanilino)-1,3,4-oxadiazol-2-yl]methyl]phenol (CID 110456393) is 4-[[5-(2,3,4-trifluoroanilino)-1,3,4-oxadiazol-2-yl]methyl]phenol.
What is the SMILES notation for 4-[[5-(2,3,4-trifluoroanilino)-1,3,4-oxadiazol-2-yl]methyl]phenol?
The canonical SMILES for 4-[[5-(2,3,4-trifluoroanilino)-1,3,4-oxadiazol-2-yl]methyl]phenol is Oc1ccc(Cc2nnc(Nc3ccc(F)c(F)c3F)o2)cc1.
What is the InChIKey of 4-[[5-(2,3,4-trifluoroanilino)-1,3,4-oxadiazol-2-yl]methyl]phenol?
The InChIKey is HTWRTRRWKUVJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O2/c16-10-5-6-11(14(18)13(10)17)19-15-21-20-12(23-15)7-8-1-3-9(22)4-2-8/h1-6,22H,7H2,(H,19,21).
What are the key properties of 4-[[5-(2,3,4-trifluoroanilino)-1,3,4-oxadiazol-2-yl]methyl]phenol?
4-[[5-(2,3,4-trifluoroanilino)-1,3,4-oxadiazol-2-yl]methyl]phenol has a molecular weight of 321.26 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2,3,4-trifluoroanilino)-1,3,4-oxadiazol-2-yl]methyl]phenol is sourced from PubChem (CID 110456393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).