[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone

C17H14F3NO2 — CID 102307517

IUPAC[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCO/N=C(\C)c1ccccc1C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H14F3NO2/c1-11(21-23-2)14-8-3-4-9-15(14)16(22)12-6-5-7-13(10-12)17(18,19)20/h3-10H,1-2H3/b21-11+
InChIKeyKWBWFMXMQMAFNZ-SRZZPIQSSA-N
MW321.30 g/mol
LogP4.31
Rot. Bonds4

About [2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone

[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 102307517) has the molecular formula C17H14F3NO2 and a molecular weight of 321.30 g/mol. Its IUPAC name is [2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID102307517
Molecular FormulaC17H14F3NO2
Molecular Weight321.30 g/mol
Exact Mass321.10
IUPAC Name[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCO/N=C(\C)c1ccccc1C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H14F3NO2/c1-11(21-23-2)14-8-3-4-9-15(14)16(22)12-6-5-7-13(10-12)17(18,19)20/h3-10H,1-2H3/b21-11+
InChIKeyKWBWFMXMQMAFNZ-SRZZPIQSSA-N
XLogP4.31
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone (CID 102307517) is [2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone is CO/N=C(\C)c1ccccc1C(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is KWBWFMXMQMAFNZ-SRZZPIQSSA-N. The full InChI is InChI=1S/C17H14F3NO2/c1-11(21-23-2)14-8-3-4-9-15(14)16(22)12-6-5-7-13(10-12)17(18,19)20/h3-10H,1-2H3/b21-11+.
What are the key properties of [2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone?
[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 321.30 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 102307517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).