N'-(3-phenyloxadiazol-3-ium-5-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidate

C16H11F3N4O2 — CID 170546975

IUPACN'-(3-phenyloxadiazol-3-ium-5-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidate
SMILES[O-]/C(=N\c1c[n+](-c2ccccc2)no1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H11F3N4O2/c17-16(18,19)11-5-4-6-12(9-11)20-15(24)21-14-10-23(22-25-14)13-7-2-1-3-8-13/h1-10H,(H-,20,21,22,24)
InChIKeyMFPWZBPKEJJYIY-UHFFFAOYSA-N
MW348.28 g/mol
LogP2.43
Rot. Bonds3

About N'-(3-phenyloxadiazol-3-ium-5-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidate

N'-(3-phenyloxadiazol-3-ium-5-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidate (PubChem CID 170546975) has the molecular formula C16H11F3N4O2 and a molecular weight of 348.28 g/mol. Its IUPAC name is N'-(3-phenyloxadiazol-3-ium-5-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidate.

Molecular Properties

Compound NameN'-(3-phenyloxadiazol-3-ium-5-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidate
PubChem CID170546975
Molecular FormulaC16H11F3N4O2
Molecular Weight348.28 g/mol
Exact Mass348.08
IUPAC NameN'-(3-phenyloxadiazol-3-ium-5-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidate
SMILES[O-]/C(=N\c1c[n+](-c2ccccc2)no1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H11F3N4O2/c17-16(18,19)11-5-4-6-12(9-11)20-15(24)21-14-10-23(22-25-14)13-7-2-1-3-8-13/h1-10H,(H-,20,21,22,24)
InChIKeyMFPWZBPKEJJYIY-UHFFFAOYSA-N
XLogP2.43
TPSA77.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(3-phenyloxadiazol-3-ium-5-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The IUPAC name of N'-(3-phenyloxadiazol-3-ium-5-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidate (CID 170546975) is N'-(3-phenyloxadiazol-3-ium-5-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidate.
What is the SMILES notation for N'-(3-phenyloxadiazol-3-ium-5-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The canonical SMILES for N'-(3-phenyloxadiazol-3-ium-5-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidate is [O-]/C(=N\c1c[n+](-c2ccccc2)no1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of N'-(3-phenyloxadiazol-3-ium-5-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The InChIKey is MFPWZBPKEJJYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O2/c17-16(18,19)11-5-4-6-12(9-11)20-15(24)21-14-10-23(22-25-14)13-7-2-1-3-8-13/h1-10H,(H-,20,21,22,24).
What are the key properties of N'-(3-phenyloxadiazol-3-ium-5-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidate?
N'-(3-phenyloxadiazol-3-ium-5-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidate has a molecular weight of 348.28 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-phenyloxadiazol-3-ium-5-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidate is sourced from PubChem (CID 170546975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).