4-ethoxy-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline

C17H16FN3O2 — CID 78792997

IUPAC4-ethoxy-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
SMILESCCOc1ccc(NCc2nnc(-c3ccc(F)cc3)o2)cc1
InChIInChI=1S/C17H16FN3O2/c1-2-22-15-9-7-14(8-10-15)19-11-16-20-21-17(23-16)12-3-5-13(18)6-4-12/h3-10,19H,2,11H2,1H3
InChIKeyNQGBFRJFYRGENJ-UHFFFAOYSA-N
MW313.33 g/mol
LogP3.89
Rot. Bonds6

About 4-ethoxy-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline

4-ethoxy-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline (PubChem CID 78792997) has the molecular formula C17H16FN3O2 and a molecular weight of 313.33 g/mol. Its IUPAC name is 4-ethoxy-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline.

Molecular Properties

Compound Name4-ethoxy-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
PubChem CID78792997
Molecular FormulaC17H16FN3O2
Molecular Weight313.33 g/mol
Exact Mass313.12
IUPAC Name4-ethoxy-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
SMILESCCOc1ccc(NCc2nnc(-c3ccc(F)cc3)o2)cc1
InChIInChI=1S/C17H16FN3O2/c1-2-22-15-9-7-14(8-10-15)19-11-16-20-21-17(23-16)12-3-5-13(18)6-4-12/h3-10,19H,2,11H2,1H3
InChIKeyNQGBFRJFYRGENJ-UHFFFAOYSA-N
XLogP3.89
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate
CID 78793128
N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-propan-2-ylaniline
CID 78793132
N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(trifluoromethyl)aniline
CID 78795445
propyl 4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate
CID 78822750
N-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine
CID 60702922
[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]methanethiol
CID 82159231
2-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 55043972
N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-phenoxyaniline
CID 110653037
4-fluoro-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylaniline
CID 75380556
4-chloro-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 14567182
4-ethoxy-N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 92700728
N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-phenoxyacetamide
CID 110319129

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The IUPAC name of 4-ethoxy-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline (CID 78792997) is 4-ethoxy-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline.
What is the SMILES notation for 4-ethoxy-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The canonical SMILES for 4-ethoxy-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline is CCOc1ccc(NCc2nnc(-c3ccc(F)cc3)o2)cc1.
What is the InChIKey of 4-ethoxy-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The InChIKey is NQGBFRJFYRGENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2/c1-2-22-15-9-7-14(8-10-15)19-11-16-20-21-17(23-16)12-3-5-13(18)6-4-12/h3-10,19H,2,11H2,1H3.
What are the key properties of 4-ethoxy-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
4-ethoxy-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline has a molecular weight of 313.33 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline is sourced from PubChem (CID 78792997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).