4-chloro-1-(fluoromethyl)-4,5-dihydroimidazole

C4H6ClFN2 — CID 173379116

IUPAC4-chloro-1-(fluoromethyl)-4,5-dihydroimidazole
SMILESFCN1C=NC(Cl)C1
InChIInChI=1S/C4H6ClFN2/c5-4-1-8(2-6)3-7-4/h3-4H,1-2H2
InChIKeyQKUGPJPGEWCVCE-UHFFFAOYSA-N
MW136.56 g/mol
LogP0.82
Rot. Bonds1

About 4-chloro-1-(fluoromethyl)-4,5-dihydroimidazole

4-chloro-1-(fluoromethyl)-4,5-dihydroimidazole (PubChem CID 173379116) has the molecular formula C4H6ClFN2 and a molecular weight of 136.56 g/mol. Its IUPAC name is 4-chloro-1-(fluoromethyl)-4,5-dihydroimidazole.

Molecular Properties

Compound Name4-chloro-1-(fluoromethyl)-4,5-dihydroimidazole
PubChem CID173379116
Molecular FormulaC4H6ClFN2
Molecular Weight136.56 g/mol
Exact Mass136.02
IUPAC Name4-chloro-1-(fluoromethyl)-4,5-dihydroimidazole
SMILESFCN1C=NC(Cl)C1
InChIInChI=1S/C4H6ClFN2/c5-4-1-8(2-6)3-7-4/h3-4H,1-2H2
InChIKeyQKUGPJPGEWCVCE-UHFFFAOYSA-N
XLogP0.82
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.56
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(fluoromethyl)-4,5-dihydroimidazole?
The IUPAC name of 4-chloro-1-(fluoromethyl)-4,5-dihydroimidazole (CID 173379116) is 4-chloro-1-(fluoromethyl)-4,5-dihydroimidazole.
What is the SMILES notation for 4-chloro-1-(fluoromethyl)-4,5-dihydroimidazole?
The canonical SMILES for 4-chloro-1-(fluoromethyl)-4,5-dihydroimidazole is FCN1C=NC(Cl)C1.
What is the InChIKey of 4-chloro-1-(fluoromethyl)-4,5-dihydroimidazole?
The InChIKey is QKUGPJPGEWCVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6ClFN2/c5-4-1-8(2-6)3-7-4/h3-4H,1-2H2.
What are the key properties of 4-chloro-1-(fluoromethyl)-4,5-dihydroimidazole?
4-chloro-1-(fluoromethyl)-4,5-dihydroimidazole has a molecular weight of 136.56 g/mol, XLogP of 0.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(fluoromethyl)-4,5-dihydroimidazole is sourced from PubChem (CID 173379116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).