3-[3,5-bis(trifluoromethyl)phenyl]iminoisoindol-1-one

C16H8F6N2O — CID 164620925

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]iminoisoindol-1-one
SMILESO=C1N/C(=N\c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C16H8F6N2O/c17-15(18,19)8-5-9(16(20,21)22)7-10(6-8)23-13-11-3-1-2-4-12(11)14(25)24-13/h1-7H,(H,23,24,25)
InChIKeyMVLHXWLTOVFICF-UHFFFAOYSA-N
MW358.24 g/mol
LogP4.55
Rot. Bonds1

About 3-[3,5-bis(trifluoromethyl)phenyl]iminoisoindol-1-one

3-[3,5-bis(trifluoromethyl)phenyl]iminoisoindol-1-one (PubChem CID 164620925) has the molecular formula C16H8F6N2O and a molecular weight of 358.24 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]iminoisoindol-1-one.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]iminoisoindol-1-one
PubChem CID164620925
Molecular FormulaC16H8F6N2O
Molecular Weight358.24 g/mol
Exact Mass358.05
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]iminoisoindol-1-one
SMILESO=C1N/C(=N\c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C16H8F6N2O/c17-15(18,19)8-5-9(16(20,21)22)7-10(6-8)23-13-11-3-1-2-4-12(11)14(25)24-13/h1-7H,(H,23,24,25)
InChIKeyMVLHXWLTOVFICF-UHFFFAOYSA-N
XLogP4.55
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]iminoisoindol-1-one?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]iminoisoindol-1-one (CID 164620925) is 3-[3,5-bis(trifluoromethyl)phenyl]iminoisoindol-1-one.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]iminoisoindol-1-one?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]iminoisoindol-1-one is O=C1N/C(=N\c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]iminoisoindol-1-one?
The InChIKey is MVLHXWLTOVFICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F6N2O/c17-15(18,19)8-5-9(16(20,21)22)7-10(6-8)23-13-11-3-1-2-4-12(11)14(25)24-13/h1-7H,(H,23,24,25).
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]iminoisoindol-1-one?
3-[3,5-bis(trifluoromethyl)phenyl]iminoisoindol-1-one has a molecular weight of 358.24 g/mol, XLogP of 4.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]iminoisoindol-1-one is sourced from PubChem (CID 164620925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).