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

C23H14F5N3O — CID 22612690

IUPAC2-(2,6-difluorophenyl)-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydroimidazole-1-carbonitrile
SMILESN#CN1C(c2c(F)cccc2F)=NCC1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C23H14F5N3O/c24-18-2-1-3-19(25)21(18)22-30-12-20(31(22)13-29)16-6-4-14(5-7-16)15-8-10-17(11-9-15)32-23(26,27)28/h1-11,20H,12H2
InChIKeyXQCFYTKDUDYMFW-UHFFFAOYSA-N
MW443.38 g/mol
LogP5.81
Rot. Bonds4

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

2-(2,6-difluorophenyl)-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydroimidazole-1-carbonitrile (PubChem CID 22612690) has the molecular formula C23H14F5N3O and a molecular weight of 443.38 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydroimidazole-1-carbonitrile.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydroimidazole-1-carbonitrile
PubChem CID22612690
Molecular FormulaC23H14F5N3O
Molecular Weight443.38 g/mol
Exact Mass443.11
IUPAC Name2-(2,6-difluorophenyl)-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydroimidazole-1-carbonitrile
SMILESN#CN1C(c2c(F)cccc2F)=NCC1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C23H14F5N3O/c24-18-2-1-3-19(25)21(18)22-30-12-20(31(22)13-29)16-6-4-14(5-7-16)15-8-10-17(11-9-15)32-23(26,27)28/h1-11,20H,12H2
InChIKeyXQCFYTKDUDYMFW-UHFFFAOYSA-N
XLogP5.81
TPSA48.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.38
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydroimidazole-1-carbonitrile?
The IUPAC name of 2-(2,6-difluorophenyl)-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydroimidazole-1-carbonitrile (CID 22612690) is 2-(2,6-difluorophenyl)-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydroimidazole-1-carbonitrile.
What is the SMILES notation for 2-(2,6-difluorophenyl)-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydroimidazole-1-carbonitrile?
The canonical SMILES for 2-(2,6-difluorophenyl)-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydroimidazole-1-carbonitrile is N#CN1C(c2c(F)cccc2F)=NCC1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 2-(2,6-difluorophenyl)-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydroimidazole-1-carbonitrile?
The InChIKey is XQCFYTKDUDYMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F5N3O/c24-18-2-1-3-19(25)21(18)22-30-12-20(31(22)13-29)16-6-4-14(5-7-16)15-8-10-17(11-9-15)32-23(26,27)28/h1-11,20H,12H2.
What are the key properties of 2-(2,6-difluorophenyl)-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydroimidazole-1-carbonitrile?
2-(2,6-difluorophenyl)-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydroimidazole-1-carbonitrile has a molecular weight of 443.38 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydroimidazole-1-carbonitrile is sourced from PubChem (CID 22612690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).