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

C13H20F2N2 — CID 67539225

IUPAC1-[4-[(1R)-3,3-difluorocyclopentyl]butyl]-2-methylimidazole
SMILESCc1nccn1CCCC[C@@H]1CCC(F)(F)C1
InChIInChI=1S/C13H20F2N2/c1-11-16-7-9-17(11)8-3-2-4-12-5-6-13(14,15)10-12/h7,9,12H,2-6,8,10H2,1H3/t12-/m1/s1
InChIKeyHUOLTMPQRRTNSS-GFCCVEGCSA-N
MW242.31 g/mol
LogP3.80
Rot. Bonds5

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

1-[4-[(1R)-3,3-difluorocyclopentyl]butyl]-2-methylimidazole (PubChem CID 67539225) has the molecular formula C13H20F2N2 and a molecular weight of 242.31 g/mol. Its IUPAC name is 1-[4-[(1R)-3,3-difluorocyclopentyl]butyl]-2-methylimidazole.

Molecular Properties

Compound Name1-[4-[(1R)-3,3-difluorocyclopentyl]butyl]-2-methylimidazole
PubChem CID67539225
Molecular FormulaC13H20F2N2
Molecular Weight242.31 g/mol
Exact Mass242.16
IUPAC Name1-[4-[(1R)-3,3-difluorocyclopentyl]butyl]-2-methylimidazole
SMILESCc1nccn1CCCC[C@@H]1CCC(F)(F)C1
InChIInChI=1S/C13H20F2N2/c1-11-16-7-9-17(11)8-3-2-4-12-5-6-13(14,15)10-12/h7,9,12H,2-6,8,10H2,1H3/t12-/m1/s1
InChIKeyHUOLTMPQRRTNSS-GFCCVEGCSA-N
XLogP3.80
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 53.80
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-difluorocyclopentyl]butyl]-2-methylimidazole?
The IUPAC name of 1-[4-[(1R)-3,3-difluorocyclopentyl]butyl]-2-methylimidazole (CID 67539225) is 1-[4-[(1R)-3,3-difluorocyclopentyl]butyl]-2-methylimidazole.
What is the SMILES notation for 1-[4-[(1R)-3,3-difluorocyclopentyl]butyl]-2-methylimidazole?
The canonical SMILES for 1-[4-[(1R)-3,3-difluorocyclopentyl]butyl]-2-methylimidazole is Cc1nccn1CCCC[C@@H]1CCC(F)(F)C1.
What is the InChIKey of 1-[4-[(1R)-3,3-difluorocyclopentyl]butyl]-2-methylimidazole?
The InChIKey is HUOLTMPQRRTNSS-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H20F2N2/c1-11-16-7-9-17(11)8-3-2-4-12-5-6-13(14,15)10-12/h7,9,12H,2-6,8,10H2,1H3/t12-/m1/s1.
What are the key properties of 1-[4-[(1R)-3,3-difluorocyclopentyl]butyl]-2-methylimidazole?
1-[4-[(1R)-3,3-difluorocyclopentyl]butyl]-2-methylimidazole has a molecular weight of 242.31 g/mol, XLogP of 3.80, 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-difluorocyclopentyl]butyl]-2-methylimidazole is sourced from PubChem (CID 67539225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).