4-(2-chlorophenyl)-2-(2,6-difluorophenyl)-1-isocyano-4,5-dihydroimidazole

C16H10ClF2N3 — CID 18735296

IUPAC4-(2-chlorophenyl)-2-(2,6-difluorophenyl)-1-isocyano-4,5-dihydroimidazole
SMILES[C-]#[N+]N1CC(c2ccccc2Cl)N=C1c1c(F)cccc1F
InChIInChI=1S/C16H10ClF2N3/c1-20-22-9-14(10-5-2-3-6-11(10)17)21-16(22)15-12(18)7-4-8-13(15)19/h2-8,14H,9H2
InChIKeyWTVAIMBCLBCMEH-UHFFFAOYSA-N
MW317.73 g/mol
LogP4.26
Rot. Bonds2

About 4-(2-chlorophenyl)-2-(2,6-difluorophenyl)-1-isocyano-4,5-dihydroimidazole

4-(2-chlorophenyl)-2-(2,6-difluorophenyl)-1-isocyano-4,5-dihydroimidazole (PubChem CID 18735296) has the molecular formula C16H10ClF2N3 and a molecular weight of 317.73 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-2-(2,6-difluorophenyl)-1-isocyano-4,5-dihydroimidazole.

Molecular Properties

Compound Name4-(2-chlorophenyl)-2-(2,6-difluorophenyl)-1-isocyano-4,5-dihydroimidazole
PubChem CID18735296
Molecular FormulaC16H10ClF2N3
Molecular Weight317.73 g/mol
Exact Mass317.05
IUPAC Name4-(2-chlorophenyl)-2-(2,6-difluorophenyl)-1-isocyano-4,5-dihydroimidazole
SMILES[C-]#[N+]N1CC(c2ccccc2Cl)N=C1c1c(F)cccc1F
InChIInChI=1S/C16H10ClF2N3/c1-20-22-9-14(10-5-2-3-6-11(10)17)21-16(22)15-12(18)7-4-8-13(15)19/h2-8,14H,9H2
InChIKeyWTVAIMBCLBCMEH-UHFFFAOYSA-N
XLogP4.26
TPSA19.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.73
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-(2-chlorophenyl)-2-(2,6-difluorophenyl)-1-isocyano-4,5-dihydroimidazole?
The IUPAC name of 4-(2-chlorophenyl)-2-(2,6-difluorophenyl)-1-isocyano-4,5-dihydroimidazole (CID 18735296) is 4-(2-chlorophenyl)-2-(2,6-difluorophenyl)-1-isocyano-4,5-dihydroimidazole.
What is the SMILES notation for 4-(2-chlorophenyl)-2-(2,6-difluorophenyl)-1-isocyano-4,5-dihydroimidazole?
The canonical SMILES for 4-(2-chlorophenyl)-2-(2,6-difluorophenyl)-1-isocyano-4,5-dihydroimidazole is [C-]#[N+]N1CC(c2ccccc2Cl)N=C1c1c(F)cccc1F.
What is the InChIKey of 4-(2-chlorophenyl)-2-(2,6-difluorophenyl)-1-isocyano-4,5-dihydroimidazole?
The InChIKey is WTVAIMBCLBCMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF2N3/c1-20-22-9-14(10-5-2-3-6-11(10)17)21-16(22)15-12(18)7-4-8-13(15)19/h2-8,14H,9H2.
What are the key properties of 4-(2-chlorophenyl)-2-(2,6-difluorophenyl)-1-isocyano-4,5-dihydroimidazole?
4-(2-chlorophenyl)-2-(2,6-difluorophenyl)-1-isocyano-4,5-dihydroimidazole has a molecular weight of 317.73 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-2-(2,6-difluorophenyl)-1-isocyano-4,5-dihydroimidazole is sourced from PubChem (CID 18735296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).