1-butan-2-yl-2-fluoro-3-methyl-2H-imidazole

C8H15FN2 — CID 66681428

IUPAC1-butan-2-yl-2-fluoro-3-methyl-2H-imidazole
SMILESCCC(C)N1C=CN(C)C1F
InChIInChI=1S/C8H15FN2/c1-4-7(2)11-6-5-10(3)8(11)9/h5-8H,4H2,1-3H3
InChIKeyMSZCTGVVVMZKTN-UHFFFAOYSA-N
MW158.22 g/mol
LogP1.76
Rot. Bonds2

About 1-butan-2-yl-2-fluoro-3-methyl-2H-imidazole

1-butan-2-yl-2-fluoro-3-methyl-2H-imidazole (PubChem CID 66681428) has the molecular formula C8H15FN2 and a molecular weight of 158.22 g/mol. Its IUPAC name is 1-butan-2-yl-2-fluoro-3-methyl-2H-imidazole.

Molecular Properties

Compound Name1-butan-2-yl-2-fluoro-3-methyl-2H-imidazole
PubChem CID66681428
Molecular FormulaC8H15FN2
Molecular Weight158.22 g/mol
Exact Mass158.12
IUPAC Name1-butan-2-yl-2-fluoro-3-methyl-2H-imidazole
SMILESCCC(C)N1C=CN(C)C1F
InChIInChI=1S/C8H15FN2/c1-4-7(2)11-6-5-10(3)8(11)9/h5-8H,4H2,1-3H3
InChIKeyMSZCTGVVVMZKTN-UHFFFAOYSA-N
XLogP1.76
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 51.76
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-butan-2-yl-2-fluoro-3-methyl-2H-imidazole?
The IUPAC name of 1-butan-2-yl-2-fluoro-3-methyl-2H-imidazole (CID 66681428) is 1-butan-2-yl-2-fluoro-3-methyl-2H-imidazole.
What is the SMILES notation for 1-butan-2-yl-2-fluoro-3-methyl-2H-imidazole?
The canonical SMILES for 1-butan-2-yl-2-fluoro-3-methyl-2H-imidazole is CCC(C)N1C=CN(C)C1F.
What is the InChIKey of 1-butan-2-yl-2-fluoro-3-methyl-2H-imidazole?
The InChIKey is MSZCTGVVVMZKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15FN2/c1-4-7(2)11-6-5-10(3)8(11)9/h5-8H,4H2,1-3H3.
What are the key properties of 1-butan-2-yl-2-fluoro-3-methyl-2H-imidazole?
1-butan-2-yl-2-fluoro-3-methyl-2H-imidazole has a molecular weight of 158.22 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-fluoro-3-methyl-2H-imidazole is sourced from PubChem (CID 66681428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).