2-[3,5-bis(trifluoromethyl)phenyl]isoquinoline-1,3,4-trione

C17H7F6NO3 — CID 10715230

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]isoquinoline-1,3,4-trione
SMILESO=C1C(=O)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)c2ccccc21
InChIInChI=1S/C17H7F6NO3/c18-16(19,20)8-5-9(17(21,22)23)7-10(6-8)24-14(26)12-4-2-1-3-11(12)13(25)15(24)27/h1-7H
InChIKeyLKOVZWXJYMCQSY-UHFFFAOYSA-N
MW387.24 g/mol
LogP4.09
Rot. Bonds1

About 2-[3,5-bis(trifluoromethyl)phenyl]isoquinoline-1,3,4-trione

2-[3,5-bis(trifluoromethyl)phenyl]isoquinoline-1,3,4-trione (PubChem CID 10715230) has the molecular formula C17H7F6NO3 and a molecular weight of 387.24 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]isoquinoline-1,3,4-trione.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]isoquinoline-1,3,4-trione
PubChem CID10715230
Molecular FormulaC17H7F6NO3
Molecular Weight387.24 g/mol
Exact Mass387.03
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]isoquinoline-1,3,4-trione
SMILESO=C1C(=O)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)c2ccccc21
InChIInChI=1S/C17H7F6NO3/c18-16(19,20)8-5-9(17(21,22)23)7-10(6-8)24-14(26)12-4-2-1-3-11(12)13(25)15(24)27/h1-7H
InChIKeyLKOVZWXJYMCQSY-UHFFFAOYSA-N
XLogP4.09
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.24
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]isoquinoline-1,3,4-trione?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]isoquinoline-1,3,4-trione (CID 10715230) is 2-[3,5-bis(trifluoromethyl)phenyl]isoquinoline-1,3,4-trione.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]isoquinoline-1,3,4-trione?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]isoquinoline-1,3,4-trione is O=C1C(=O)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)c2ccccc21.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]isoquinoline-1,3,4-trione?
The InChIKey is LKOVZWXJYMCQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7F6NO3/c18-16(19,20)8-5-9(17(21,22)23)7-10(6-8)24-14(26)12-4-2-1-3-11(12)13(25)15(24)27/h1-7H.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]isoquinoline-1,3,4-trione?
2-[3,5-bis(trifluoromethyl)phenyl]isoquinoline-1,3,4-trione has a molecular weight of 387.24 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]isoquinoline-1,3,4-trione is sourced from PubChem (CID 10715230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).