1-[4-[(1R)-3,3-difluorocyclohexyl]butyl]-2-methylimidazole

C14H22F2N2 — CID 67537599

IUPAC1-[4-[(1R)-3,3-difluorocyclohexyl]butyl]-2-methylimidazole
SMILESCc1nccn1CCCC[C@@H]1CCCC(F)(F)C1
InChIInChI=1S/C14H22F2N2/c1-12-17-8-10-18(12)9-3-2-5-13-6-4-7-14(15,16)11-13/h8,10,13H,2-7,9,11H2,1H3/t13-/m1/s1
InChIKeyHUQSBCHXUFYNDZ-CYBMUJFWSA-N
MW256.34 g/mol
LogP4.19
Rot. Bonds5

About 1-[4-[(1R)-3,3-difluorocyclohexyl]butyl]-2-methylimidazole

1-[4-[(1R)-3,3-difluorocyclohexyl]butyl]-2-methylimidazole (PubChem CID 67537599) has the molecular formula C14H22F2N2 and a molecular weight of 256.34 g/mol. Its IUPAC name is 1-[4-[(1R)-3,3-difluorocyclohexyl]butyl]-2-methylimidazole.

Molecular Properties

Compound Name1-[4-[(1R)-3,3-difluorocyclohexyl]butyl]-2-methylimidazole
PubChem CID67537599
Molecular FormulaC14H22F2N2
Molecular Weight256.34 g/mol
Exact Mass256.18
IUPAC Name1-[4-[(1R)-3,3-difluorocyclohexyl]butyl]-2-methylimidazole
SMILESCc1nccn1CCCC[C@@H]1CCCC(F)(F)C1
InChIInChI=1S/C14H22F2N2/c1-12-17-8-10-18(12)9-3-2-5-13-6-4-7-14(15,16)11-13/h8,10,13H,2-7,9,11H2,1H3/t13-/m1/s1
InChIKeyHUQSBCHXUFYNDZ-CYBMUJFWSA-N
XLogP4.19
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 54.19
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 1-[4-[(1R)-3,3-difluorocyclohexyl]butyl]-2-methylimidazole?
The IUPAC name of 1-[4-[(1R)-3,3-difluorocyclohexyl]butyl]-2-methylimidazole (CID 67537599) is 1-[4-[(1R)-3,3-difluorocyclohexyl]butyl]-2-methylimidazole.
What is the SMILES notation for 1-[4-[(1R)-3,3-difluorocyclohexyl]butyl]-2-methylimidazole?
The canonical SMILES for 1-[4-[(1R)-3,3-difluorocyclohexyl]butyl]-2-methylimidazole is Cc1nccn1CCCC[C@@H]1CCCC(F)(F)C1.
What is the InChIKey of 1-[4-[(1R)-3,3-difluorocyclohexyl]butyl]-2-methylimidazole?
The InChIKey is HUQSBCHXUFYNDZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H22F2N2/c1-12-17-8-10-18(12)9-3-2-5-13-6-4-7-14(15,16)11-13/h8,10,13H,2-7,9,11H2,1H3/t13-/m1/s1.
What are the key properties of 1-[4-[(1R)-3,3-difluorocyclohexyl]butyl]-2-methylimidazole?
1-[4-[(1R)-3,3-difluorocyclohexyl]butyl]-2-methylimidazole has a molecular weight of 256.34 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1R)-3,3-difluorocyclohexyl]butyl]-2-methylimidazole is sourced from PubChem (CID 67537599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).