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

C17H30ClFN2 — CID 146377737

IUPAC4-chloro-2-fluoro-1-methyl-5-(6-methyldodecan-6-yl)imidazole
SMILESCCCCCCC(C)(CCCCC)c1c(Cl)nc(F)n1C
InChIInChI=1S/C17H30ClFN2/c1-5-7-9-11-13-17(3,12-10-8-6-2)14-15(18)20-16(19)21(14)4/h5-13H2,1-4H3
InChIKeyPGNLHBSGOHWOHK-UHFFFAOYSA-N
MW316.89 g/mol
LogP6.02
Rot. Bonds10

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

4-chloro-2-fluoro-1-methyl-5-(6-methyldodecan-6-yl)imidazole (PubChem CID 146377737) has the molecular formula C17H30ClFN2 and a molecular weight of 316.89 g/mol. Its IUPAC name is 4-chloro-2-fluoro-1-methyl-5-(6-methyldodecan-6-yl)imidazole.

Molecular Properties

Compound Name4-chloro-2-fluoro-1-methyl-5-(6-methyldodecan-6-yl)imidazole
PubChem CID146377737
Molecular FormulaC17H30ClFN2
Molecular Weight316.89 g/mol
Exact Mass316.21
IUPAC Name4-chloro-2-fluoro-1-methyl-5-(6-methyldodecan-6-yl)imidazole
SMILESCCCCCCC(C)(CCCCC)c1c(Cl)nc(F)n1C
InChIInChI=1S/C17H30ClFN2/c1-5-7-9-11-13-17(3,12-10-8-6-2)14-15(18)20-16(19)21(14)4/h5-13H2,1-4H3
InChIKeyPGNLHBSGOHWOHK-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 4-chloro-2-fluoro-1-methyl-5-(6-methyldodecan-6-yl)imidazole?
The IUPAC name of 4-chloro-2-fluoro-1-methyl-5-(6-methyldodecan-6-yl)imidazole (CID 146377737) is 4-chloro-2-fluoro-1-methyl-5-(6-methyldodecan-6-yl)imidazole.
What is the SMILES notation for 4-chloro-2-fluoro-1-methyl-5-(6-methyldodecan-6-yl)imidazole?
The canonical SMILES for 4-chloro-2-fluoro-1-methyl-5-(6-methyldodecan-6-yl)imidazole is CCCCCCC(C)(CCCCC)c1c(Cl)nc(F)n1C.
What is the InChIKey of 4-chloro-2-fluoro-1-methyl-5-(6-methyldodecan-6-yl)imidazole?
The InChIKey is PGNLHBSGOHWOHK-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)20-16(19)21(14)4/h5-13H2,1-4H3.
What are the key properties of 4-chloro-2-fluoro-1-methyl-5-(6-methyldodecan-6-yl)imidazole?
4-chloro-2-fluoro-1-methyl-5-(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 4-chloro-2-fluoro-1-methyl-5-(6-methyldodecan-6-yl)imidazole is sourced from PubChem (CID 146377737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).