4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-N,N-dimethylbenzeneamine oxide

C16H15ClFNO — CID 78323117

IUPAC4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-N,N-dimethylbenzeneamine oxide
SMILESC[N+](C)([O-])c1ccc(/C=C/c2c(F)cccc2Cl)cc1
InChIInChI=1S/C16H15ClFNO/c1-19(2,20)13-9-6-12(7-10-13)8-11-14-15(17)4-3-5-16(14)18/h3-11H,1-2H3/b11-8+
InChIKeyLGTMJMFBGDPHFK-DHZHZOJOSA-N
MW291.75 g/mol
LogP4.71
Rot. Bonds3

About 4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-N,N-dimethylbenzeneamine oxide

4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-N,N-dimethylbenzeneamine oxide (PubChem CID 78323117) has the molecular formula C16H15ClFNO and a molecular weight of 291.75 g/mol. Its IUPAC name is 4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-N,N-dimethylbenzeneamine oxide.

Molecular Properties

Compound Name4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-N,N-dimethylbenzeneamine oxide
PubChem CID78323117
Molecular FormulaC16H15ClFNO
Molecular Weight291.75 g/mol
Exact Mass291.08
IUPAC Name4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-N,N-dimethylbenzeneamine oxide
SMILESC[N+](C)([O-])c1ccc(/C=C/c2c(F)cccc2Cl)cc1
InChIInChI=1S/C16H15ClFNO/c1-19(2,20)13-9-6-12(7-10-13)8-11-14-15(17)4-3-5-16(14)18/h3-11H,1-2H3/b11-8+
InChIKeyLGTMJMFBGDPHFK-DHZHZOJOSA-N
XLogP4.71
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.75
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-N,N-dimethylbenzeneamine oxide?
The IUPAC name of 4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-N,N-dimethylbenzeneamine oxide (CID 78323117) is 4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-N,N-dimethylbenzeneamine oxide.
What is the SMILES notation for 4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-N,N-dimethylbenzeneamine oxide?
The canonical SMILES for 4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-N,N-dimethylbenzeneamine oxide is C[N+](C)([O-])c1ccc(/C=C/c2c(F)cccc2Cl)cc1.
What is the InChIKey of 4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-N,N-dimethylbenzeneamine oxide?
The InChIKey is LGTMJMFBGDPHFK-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H15ClFNO/c1-19(2,20)13-9-6-12(7-10-13)8-11-14-15(17)4-3-5-16(14)18/h3-11H,1-2H3/b11-8+.
What are the key properties of 4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-N,N-dimethylbenzeneamine oxide?
4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-N,N-dimethylbenzeneamine oxide has a molecular weight of 291.75 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-N,N-dimethylbenzeneamine oxide is sourced from PubChem (CID 78323117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).