2-(2,6-difluorophenyl)-1-isocyano-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydroimidazole

C23H14F5N3O — CID 18735293

IUPAC2-(2,6-difluorophenyl)-1-isocyano-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydroimidazole
SMILES[C-]#[N+]N1CC(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)N=C1c1c(F)cccc1F
InChIInChI=1S/C23H14F5N3O/c1-29-31-13-20(30-22(31)21-18(24)3-2-4-19(21)25)16-7-5-14(6-8-16)15-9-11-17(12-10-15)32-23(26,27)28/h2-12,20H,13H2
InChIKeyVPKVYOJSWSDVPQ-UHFFFAOYSA-N
MW443.38 g/mol
LogP6.17
Rot. Bonds4

About 2-(2,6-difluorophenyl)-1-isocyano-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydroimidazole

2-(2,6-difluorophenyl)-1-isocyano-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydroimidazole (PubChem CID 18735293) has the molecular formula C23H14F5N3O and a molecular weight of 443.38 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-1-isocyano-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydroimidazole.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-1-isocyano-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydroimidazole
PubChem CID18735293
Molecular FormulaC23H14F5N3O
Molecular Weight443.38 g/mol
Exact Mass443.11
IUPAC Name2-(2,6-difluorophenyl)-1-isocyano-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydroimidazole
SMILES[C-]#[N+]N1CC(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)N=C1c1c(F)cccc1F
InChIInChI=1S/C23H14F5N3O/c1-29-31-13-20(30-22(31)21-18(24)3-2-4-19(21)25)16-7-5-14(6-8-16)15-9-11-17(12-10-15)32-23(26,27)28/h2-12,20H,13H2
InChIKeyVPKVYOJSWSDVPQ-UHFFFAOYSA-N
XLogP6.17
TPSA29.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.38
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-1-isocyano-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydroimidazole?
The IUPAC name of 2-(2,6-difluorophenyl)-1-isocyano-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydroimidazole (CID 18735293) is 2-(2,6-difluorophenyl)-1-isocyano-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydroimidazole.
What is the SMILES notation for 2-(2,6-difluorophenyl)-1-isocyano-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydroimidazole?
The canonical SMILES for 2-(2,6-difluorophenyl)-1-isocyano-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydroimidazole is [C-]#[N+]N1CC(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)N=C1c1c(F)cccc1F.
What is the InChIKey of 2-(2,6-difluorophenyl)-1-isocyano-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydroimidazole?
The InChIKey is VPKVYOJSWSDVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F5N3O/c1-29-31-13-20(30-22(31)21-18(24)3-2-4-19(21)25)16-7-5-14(6-8-16)15-9-11-17(12-10-15)32-23(26,27)28/h2-12,20H,13H2.
What are the key properties of 2-(2,6-difluorophenyl)-1-isocyano-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydroimidazole?
2-(2,6-difluorophenyl)-1-isocyano-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydroimidazole has a molecular weight of 443.38 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-1-isocyano-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydroimidazole is sourced from PubChem (CID 18735293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).