1-(5-bromo-4-fluoro-2,4-dimethylcyclohexa-1,5-dien-1-yl)-4-cyclopropylimidazole

C14H16BrFN2 — CID 165008771

IUPAC1-(5-bromo-4-fluoro-2,4-dimethylcyclohexa-1,5-dien-1-yl)-4-cyclopropylimidazole
SMILESCC1=C(n2cnc(C3CC3)c2)C=C(Br)C(C)(F)C1
InChIInChI=1S/C14H16BrFN2/c1-9-6-14(2,16)13(15)5-12(9)18-7-11(17-8-18)10-3-4-10/h5,7-8,10H,3-4,6H2,1-2H3
InChIKeyJJHGBMUJTPAUCU-UHFFFAOYSA-N
MW311.20 g/mol
LogP4.40
Rot. Bonds2

About 1-(5-bromo-4-fluoro-2,4-dimethylcyclohexa-1,5-dien-1-yl)-4-cyclopropylimidazole

1-(5-bromo-4-fluoro-2,4-dimethylcyclohexa-1,5-dien-1-yl)-4-cyclopropylimidazole (PubChem CID 165008771) has the molecular formula C14H16BrFN2 and a molecular weight of 311.20 g/mol. Its IUPAC name is 1-(5-bromo-4-fluoro-2,4-dimethylcyclohexa-1,5-dien-1-yl)-4-cyclopropylimidazole.

Molecular Properties

Compound Name1-(5-bromo-4-fluoro-2,4-dimethylcyclohexa-1,5-dien-1-yl)-4-cyclopropylimidazole
PubChem CID165008771
Molecular FormulaC14H16BrFN2
Molecular Weight311.20 g/mol
Exact Mass310.05
IUPAC Name1-(5-bromo-4-fluoro-2,4-dimethylcyclohexa-1,5-dien-1-yl)-4-cyclopropylimidazole
SMILESCC1=C(n2cnc(C3CC3)c2)C=C(Br)C(C)(F)C1
InChIInChI=1S/C14H16BrFN2/c1-9-6-14(2,16)13(15)5-12(9)18-7-11(17-8-18)10-3-4-10/h5,7-8,10H,3-4,6H2,1-2H3
InChIKeyJJHGBMUJTPAUCU-UHFFFAOYSA-N
XLogP4.40
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-fluoro-2,4-dimethylcyclohexa-1,5-dien-1-yl)-4-cyclopropylimidazole?
The IUPAC name of 1-(5-bromo-4-fluoro-2,4-dimethylcyclohexa-1,5-dien-1-yl)-4-cyclopropylimidazole (CID 165008771) is 1-(5-bromo-4-fluoro-2,4-dimethylcyclohexa-1,5-dien-1-yl)-4-cyclopropylimidazole.
What is the SMILES notation for 1-(5-bromo-4-fluoro-2,4-dimethylcyclohexa-1,5-dien-1-yl)-4-cyclopropylimidazole?
The canonical SMILES for 1-(5-bromo-4-fluoro-2,4-dimethylcyclohexa-1,5-dien-1-yl)-4-cyclopropylimidazole is CC1=C(n2cnc(C3CC3)c2)C=C(Br)C(C)(F)C1.
What is the InChIKey of 1-(5-bromo-4-fluoro-2,4-dimethylcyclohexa-1,5-dien-1-yl)-4-cyclopropylimidazole?
The InChIKey is JJHGBMUJTPAUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2/c1-9-6-14(2,16)13(15)5-12(9)18-7-11(17-8-18)10-3-4-10/h5,7-8,10H,3-4,6H2,1-2H3.
What are the key properties of 1-(5-bromo-4-fluoro-2,4-dimethylcyclohexa-1,5-dien-1-yl)-4-cyclopropylimidazole?
1-(5-bromo-4-fluoro-2,4-dimethylcyclohexa-1,5-dien-1-yl)-4-cyclopropylimidazole has a molecular weight of 311.20 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-fluoro-2,4-dimethylcyclohexa-1,5-dien-1-yl)-4-cyclopropylimidazole is sourced from PubChem (CID 165008771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).