1-methyl-3-[3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]imidazol-2-one

C18H12F6N2O2 — CID 88774797

IUPAC1-methyl-3-[3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]imidazol-2-one
SMILESCn1ccn(-c2ccc(Oc3cccc(C(F)(F)F)c3)c(C(F)(F)F)c2)c1=O
InChIInChI=1S/C18H12F6N2O2/c1-25-7-8-26(16(25)27)12-5-6-15(14(10-12)18(22,23)24)28-13-4-2-3-11(9-13)17(19,20)21/h2-10H,1H3
InChIKeyFGRDKBLLIBJHFB-UHFFFAOYSA-N
MW402.29 g/mol
LogP5.01
Rot. Bonds3

About 1-methyl-3-[3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]imidazol-2-one

1-methyl-3-[3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]imidazol-2-one (PubChem CID 88774797) has the molecular formula C18H12F6N2O2 and a molecular weight of 402.29 g/mol. Its IUPAC name is 1-methyl-3-[3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]imidazol-2-one.

Molecular Properties

Compound Name1-methyl-3-[3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]imidazol-2-one
PubChem CID88774797
Molecular FormulaC18H12F6N2O2
Molecular Weight402.29 g/mol
Exact Mass402.08
IUPAC Name1-methyl-3-[3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]imidazol-2-one
SMILESCn1ccn(-c2ccc(Oc3cccc(C(F)(F)F)c3)c(C(F)(F)F)c2)c1=O
InChIInChI=1S/C18H12F6N2O2/c1-25-7-8-26(16(25)27)12-5-6-15(14(10-12)18(22,23)24)28-13-4-2-3-11(9-13)17(19,20)21/h2-10H,1H3
InChIKeyFGRDKBLLIBJHFB-UHFFFAOYSA-N
XLogP5.01
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.29
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]imidazol-2-one?
The IUPAC name of 1-methyl-3-[3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]imidazol-2-one (CID 88774797) is 1-methyl-3-[3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]imidazol-2-one.
What is the SMILES notation for 1-methyl-3-[3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]imidazol-2-one?
The canonical SMILES for 1-methyl-3-[3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]imidazol-2-one is Cn1ccn(-c2ccc(Oc3cccc(C(F)(F)F)c3)c(C(F)(F)F)c2)c1=O.
What is the InChIKey of 1-methyl-3-[3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]imidazol-2-one?
The InChIKey is FGRDKBLLIBJHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6N2O2/c1-25-7-8-26(16(25)27)12-5-6-15(14(10-12)18(22,23)24)28-13-4-2-3-11(9-13)17(19,20)21/h2-10H,1H3.
What are the key properties of 1-methyl-3-[3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]imidazol-2-one?
1-methyl-3-[3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]imidazol-2-one has a molecular weight of 402.29 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]imidazol-2-one is sourced from PubChem (CID 88774797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).