1,3-bis[2,6-di(propan-2-yl)phenyl]-2,2-difluoroimidazole

C27H36F2N2 — CID 54671431

IUPAC1,3-bis[2,6-di(propan-2-yl)phenyl]-2,2-difluoroimidazole
SMILESCC(C)c1cccc(C(C)C)c1N1C=CN(c2c(C(C)C)cccc2C(C)C)C1(F)F
InChIInChI=1S/C27H36F2N2/c1-17(2)21-11-9-12-22(18(3)4)25(21)30-15-16-31(27(30,28)29)26-23(19(5)6)13-10-14-24(26)20(7)8/h9-20H,1-8H3
InChIKeyFQXXWTOSPDVNSG-UHFFFAOYSA-N
MW426.60 g/mol
LogP8.53
Rot. Bonds6

About 1,3-bis[2,6-di(propan-2-yl)phenyl]-2,2-difluoroimidazole

1,3-bis[2,6-di(propan-2-yl)phenyl]-2,2-difluoroimidazole (PubChem CID 54671431) has the molecular formula C27H36F2N2 and a molecular weight of 426.60 g/mol. Its IUPAC name is 1,3-bis[2,6-di(propan-2-yl)phenyl]-2,2-difluoroimidazole.

Molecular Properties

Compound Name1,3-bis[2,6-di(propan-2-yl)phenyl]-2,2-difluoroimidazole
PubChem CID54671431
Molecular FormulaC27H36F2N2
Molecular Weight426.60 g/mol
Exact Mass426.28
IUPAC Name1,3-bis[2,6-di(propan-2-yl)phenyl]-2,2-difluoroimidazole
SMILESCC(C)c1cccc(C(C)C)c1N1C=CN(c2c(C(C)C)cccc2C(C)C)C1(F)F
InChIInChI=1S/C27H36F2N2/c1-17(2)21-11-9-12-22(18(3)4)25(21)30-15-16-31(27(30,28)29)26-23(19(5)6)13-10-14-24(26)20(7)8/h9-20H,1-8H3
InChIKeyFQXXWTOSPDVNSG-UHFFFAOYSA-N
XLogP8.53
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2,2-difluoroimidazole?
The IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2,2-difluoroimidazole (CID 54671431) is 1,3-bis[2,6-di(propan-2-yl)phenyl]-2,2-difluoroimidazole.
What is the SMILES notation for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2,2-difluoroimidazole?
The canonical SMILES for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2,2-difluoroimidazole is CC(C)c1cccc(C(C)C)c1N1C=CN(c2c(C(C)C)cccc2C(C)C)C1(F)F.
What is the InChIKey of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2,2-difluoroimidazole?
The InChIKey is FQXXWTOSPDVNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2N2/c1-17(2)21-11-9-12-22(18(3)4)25(21)30-15-16-31(27(30,28)29)26-23(19(5)6)13-10-14-24(26)20(7)8/h9-20H,1-8H3.
What are the key properties of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2,2-difluoroimidazole?
1,3-bis[2,6-di(propan-2-yl)phenyl]-2,2-difluoroimidazole has a molecular weight of 426.60 g/mol, XLogP of 8.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2,2-difluoroimidazole is sourced from PubChem (CID 54671431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).