5-[3-amino-5-(trifluoromethyl)phenyl]-N,N-diethyl-1,2,4-oxadiazol-3-amine

C13H15F3N4O — CID 116806385

IUPAC5-[3-amino-5-(trifluoromethyl)phenyl]-N,N-diethyl-1,2,4-oxadiazol-3-amine
SMILESCCN(CC)c1noc(-c2cc(N)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C13H15F3N4O/c1-3-20(4-2)12-18-11(21-19-12)8-5-9(13(14,15)16)7-10(17)6-8/h5-7H,3-4,17H2,1-2H3
InChIKeyBGIRHASRFAXYMV-UHFFFAOYSA-N
MW300.28 g/mol
LogP3.18
Rot. Bonds4

About 5-[3-amino-5-(trifluoromethyl)phenyl]-N,N-diethyl-1,2,4-oxadiazol-3-amine

5-[3-amino-5-(trifluoromethyl)phenyl]-N,N-diethyl-1,2,4-oxadiazol-3-amine (PubChem CID 116806385) has the molecular formula C13H15F3N4O and a molecular weight of 300.28 g/mol. Its IUPAC name is 5-[3-amino-5-(trifluoromethyl)phenyl]-N,N-diethyl-1,2,4-oxadiazol-3-amine.

Molecular Properties

Compound Name5-[3-amino-5-(trifluoromethyl)phenyl]-N,N-diethyl-1,2,4-oxadiazol-3-amine
PubChem CID116806385
Molecular FormulaC13H15F3N4O
Molecular Weight300.28 g/mol
Exact Mass300.12
IUPAC Name5-[3-amino-5-(trifluoromethyl)phenyl]-N,N-diethyl-1,2,4-oxadiazol-3-amine
SMILESCCN(CC)c1noc(-c2cc(N)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C13H15F3N4O/c1-3-20(4-2)12-18-11(21-19-12)8-5-9(13(14,15)16)7-10(17)6-8/h5-7H,3-4,17H2,1-2H3
InChIKeyBGIRHASRFAXYMV-UHFFFAOYSA-N
XLogP3.18
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)aniline
CID 61235851
3-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline
CID 79613564
5-amino-2-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]phenol
CID 136994349
5-(4-amino-3-nitrophenyl)-N,N-diethyl-1,2,4-oxadiazol-3-amine
CID 116806147
6-N-ethyl-6-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)pyridine-2,6-diamine
CID 102718090
5-[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107811688
5-[3,5-bis(trifluoromethyl)phenyl]-3-phenyl-1,2,4-oxadiazole
CID 25110321
3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]naphthalen-2-ol
CID 136994382
3-chloro-5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 103146120
3-(6-chloro-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline
CID 81422207
3-pyridin-4-yl-5-(trifluoromethyl)aniline
CID 46317180
3-phenyl-5-[3-phenyl-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 25110336

Frequently Asked Questions

What is the IUPAC name of 5-[3-amino-5-(trifluoromethyl)phenyl]-N,N-diethyl-1,2,4-oxadiazol-3-amine?
The IUPAC name of 5-[3-amino-5-(trifluoromethyl)phenyl]-N,N-diethyl-1,2,4-oxadiazol-3-amine (CID 116806385) is 5-[3-amino-5-(trifluoromethyl)phenyl]-N,N-diethyl-1,2,4-oxadiazol-3-amine.
What is the SMILES notation for 5-[3-amino-5-(trifluoromethyl)phenyl]-N,N-diethyl-1,2,4-oxadiazol-3-amine?
The canonical SMILES for 5-[3-amino-5-(trifluoromethyl)phenyl]-N,N-diethyl-1,2,4-oxadiazol-3-amine is CCN(CC)c1noc(-c2cc(N)cc(C(F)(F)F)c2)n1.
What is the InChIKey of 5-[3-amino-5-(trifluoromethyl)phenyl]-N,N-diethyl-1,2,4-oxadiazol-3-amine?
The InChIKey is BGIRHASRFAXYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O/c1-3-20(4-2)12-18-11(21-19-12)8-5-9(13(14,15)16)7-10(17)6-8/h5-7H,3-4,17H2,1-2H3.
What are the key properties of 5-[3-amino-5-(trifluoromethyl)phenyl]-N,N-diethyl-1,2,4-oxadiazol-3-amine?
5-[3-amino-5-(trifluoromethyl)phenyl]-N,N-diethyl-1,2,4-oxadiazol-3-amine has a molecular weight of 300.28 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-amino-5-(trifluoromethyl)phenyl]-N,N-diethyl-1,2,4-oxadiazol-3-amine is sourced from PubChem (CID 116806385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).