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

C17H13F3N4O2 — CID 170546984

IUPACN'-(3-benzyloxadiazol-3-ium-5-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidate
SMILES[O-]/C(=N\c1c[n+](Cc2ccccc2)no1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H13F3N4O2/c18-17(19,20)13-7-4-8-14(9-13)21-16(25)22-15-11-24(23-26-15)10-12-5-2-1-3-6-12/h1-9,11H,10H2,(H-,21,22,23,25)
InChIKeyWIDWMXKWJJHYGO-UHFFFAOYSA-N
MW362.31 g/mol
LogP2.49
Rot. Bonds4

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

N'-(3-benzyloxadiazol-3-ium-5-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidate (PubChem CID 170546984) has the molecular formula C17H13F3N4O2 and a molecular weight of 362.31 g/mol. Its IUPAC name is N'-(3-benzyloxadiazol-3-ium-5-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidate.

Molecular Properties

Compound NameN'-(3-benzyloxadiazol-3-ium-5-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidate
PubChem CID170546984
Molecular FormulaC17H13F3N4O2
Molecular Weight362.31 g/mol
Exact Mass362.10
IUPAC NameN'-(3-benzyloxadiazol-3-ium-5-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidate
SMILES[O-]/C(=N\c1c[n+](Cc2ccccc2)no1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H13F3N4O2/c18-17(19,20)13-7-4-8-14(9-13)21-16(25)22-15-11-24(23-26-15)10-12-5-2-1-3-6-12/h1-9,11H,10H2,(H-,21,22,23,25)
InChIKeyWIDWMXKWJJHYGO-UHFFFAOYSA-N
XLogP2.49
TPSA77.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 52.49
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-benzyloxadiazol-3-ium-5-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The IUPAC name of N'-(3-benzyloxadiazol-3-ium-5-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidate (CID 170546984) is N'-(3-benzyloxadiazol-3-ium-5-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidate.
What is the SMILES notation for N'-(3-benzyloxadiazol-3-ium-5-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The canonical SMILES for N'-(3-benzyloxadiazol-3-ium-5-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidate is [O-]/C(=N\c1c[n+](Cc2ccccc2)no1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of N'-(3-benzyloxadiazol-3-ium-5-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The InChIKey is WIDWMXKWJJHYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O2/c18-17(19,20)13-7-4-8-14(9-13)21-16(25)22-15-11-24(23-26-15)10-12-5-2-1-3-6-12/h1-9,11H,10H2,(H-,21,22,23,25).
What are the key properties of N'-(3-benzyloxadiazol-3-ium-5-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidate?
N'-(3-benzyloxadiazol-3-ium-5-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidate has a molecular weight of 362.31 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-benzyloxadiazol-3-ium-5-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidate is sourced from PubChem (CID 170546984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).