5-chloro-2-fluoro-1-methyl-4-(6-methyldodecan-6-yl)imidazole

C17H30ClFN2 — CID 146377943

IUPAC5-chloro-2-fluoro-1-methyl-4-(6-methyldodecan-6-yl)imidazole
SMILESCCCCCCC(C)(CCCCC)c1nc(F)n(C)c1Cl
InChIInChI=1S/C17H30ClFN2/c1-5-7-9-11-13-17(3,12-10-8-6-2)14-15(18)21(4)16(19)20-14/h5-13H2,1-4H3
InChIKeyWUKAKSCJAGGHKR-UHFFFAOYSA-N
MW316.89 g/mol
LogP6.02
Rot. Bonds10

About 5-chloro-2-fluoro-1-methyl-4-(6-methyldodecan-6-yl)imidazole

5-chloro-2-fluoro-1-methyl-4-(6-methyldodecan-6-yl)imidazole (PubChem CID 146377943) has the molecular formula C17H30ClFN2 and a molecular weight of 316.89 g/mol. Its IUPAC name is 5-chloro-2-fluoro-1-methyl-4-(6-methyldodecan-6-yl)imidazole.

Molecular Properties

Compound Name5-chloro-2-fluoro-1-methyl-4-(6-methyldodecan-6-yl)imidazole
PubChem CID146377943
Molecular FormulaC17H30ClFN2
Molecular Weight316.89 g/mol
Exact Mass316.21
IUPAC Name5-chloro-2-fluoro-1-methyl-4-(6-methyldodecan-6-yl)imidazole
SMILESCCCCCCC(C)(CCCCC)c1nc(F)n(C)c1Cl
InChIInChI=1S/C17H30ClFN2/c1-5-7-9-11-13-17(3,12-10-8-6-2)14-15(18)21(4)16(19)20-14/h5-13H2,1-4H3
InChIKeyWUKAKSCJAGGHKR-UHFFFAOYSA-N
XLogP6.02
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.89
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-1-methyl-4-(6-methyldodecan-6-yl)imidazole?
The IUPAC name of 5-chloro-2-fluoro-1-methyl-4-(6-methyldodecan-6-yl)imidazole (CID 146377943) is 5-chloro-2-fluoro-1-methyl-4-(6-methyldodecan-6-yl)imidazole.
What is the SMILES notation for 5-chloro-2-fluoro-1-methyl-4-(6-methyldodecan-6-yl)imidazole?
The canonical SMILES for 5-chloro-2-fluoro-1-methyl-4-(6-methyldodecan-6-yl)imidazole is CCCCCCC(C)(CCCCC)c1nc(F)n(C)c1Cl.
What is the InChIKey of 5-chloro-2-fluoro-1-methyl-4-(6-methyldodecan-6-yl)imidazole?
The InChIKey is WUKAKSCJAGGHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30ClFN2/c1-5-7-9-11-13-17(3,12-10-8-6-2)14-15(18)21(4)16(19)20-14/h5-13H2,1-4H3.
What are the key properties of 5-chloro-2-fluoro-1-methyl-4-(6-methyldodecan-6-yl)imidazole?
5-chloro-2-fluoro-1-methyl-4-(6-methyldodecan-6-yl)imidazole has a molecular weight of 316.89 g/mol, XLogP of 6.02, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-1-methyl-4-(6-methyldodecan-6-yl)imidazole is sourced from PubChem (CID 146377943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).