2-[2-[2-(3-chloroprop-1-ynyl)-5-fluorophenoxy]ethyl]-1-methylimidazole

C15H14ClFN2O — CID 114530868

IUPAC2-[2-[2-(3-chloroprop-1-ynyl)-5-fluorophenoxy]ethyl]-1-methylimidazole
SMILESCn1ccnc1CCOc1cc(F)ccc1C#CCCl
InChIInChI=1S/C15H14ClFN2O/c1-19-9-8-18-15(19)6-10-20-14-11-13(17)5-4-12(14)3-2-7-16/h4-5,8-9,11H,6-7,10H2,1H3
InChIKeyOROLHIOUDQLYHZ-UHFFFAOYSA-N
MW292.74 g/mol
LogP2.77
Rot. Bonds4

About 2-[2-[2-(3-chloroprop-1-ynyl)-5-fluorophenoxy]ethyl]-1-methylimidazole

2-[2-[2-(3-chloroprop-1-ynyl)-5-fluorophenoxy]ethyl]-1-methylimidazole (PubChem CID 114530868) has the molecular formula C15H14ClFN2O and a molecular weight of 292.74 g/mol. Its IUPAC name is 2-[2-[2-(3-chloroprop-1-ynyl)-5-fluorophenoxy]ethyl]-1-methylimidazole.

Molecular Properties

Compound Name2-[2-[2-(3-chloroprop-1-ynyl)-5-fluorophenoxy]ethyl]-1-methylimidazole
PubChem CID114530868
Molecular FormulaC15H14ClFN2O
Molecular Weight292.74 g/mol
Exact Mass292.08
IUPAC Name2-[2-[2-(3-chloroprop-1-ynyl)-5-fluorophenoxy]ethyl]-1-methylimidazole
SMILESCn1ccnc1CCOc1cc(F)ccc1C#CCCl
InChIInChI=1S/C15H14ClFN2O/c1-19-9-8-18-15(19)6-10-20-14-11-13(17)5-4-12(14)3-2-7-16/h4-5,8-9,11H,6-7,10H2,1H3
InChIKeyOROLHIOUDQLYHZ-UHFFFAOYSA-N
XLogP2.77
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.74
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]prop-2-yn-1-ol
CID 114530828
2-(2-tert-butylsulfonylethoxy)-1-(3-chloroprop-1-ynyl)-4-fluorobenzene
CID 106728247
2-[2-[2-(chloromethyl)phenoxy]ethyl]-1-methylimidazole
CID 114528413
N-[[5-fluoro-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]propan-2-amine
CID 107696232
2-[2-(2-iodophenoxy)ethyl]-1-methylimidazole
CID 114527999
potassium trifluoro-[2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]boranuide
CID 114528509
2-[2-[2-bromo-4-(chloromethyl)phenoxy]ethyl]-1-methylimidazole
CID 114528456
2-(3-chloroprop-1-ynyl)-4-fluoro-1-(2-methoxyethoxy)benzene
CID 60801214
5-[2-[2-(3-chloroprop-1-ynyl)phenoxy]ethyl]-1-methylpyrazole
CID 103012848
(1S)-1-[3-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]ethanamine
CID 104934213
3-chloro-2-[2-(1-methylimidazol-2-yl)ethoxy]aniline
CID 107716171
[3-chloro-4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methanol
CID 114528359

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-chloroprop-1-ynyl)-5-fluorophenoxy]ethyl]-1-methylimidazole?
The IUPAC name of 2-[2-[2-(3-chloroprop-1-ynyl)-5-fluorophenoxy]ethyl]-1-methylimidazole (CID 114530868) is 2-[2-[2-(3-chloroprop-1-ynyl)-5-fluorophenoxy]ethyl]-1-methylimidazole.
What is the SMILES notation for 2-[2-[2-(3-chloroprop-1-ynyl)-5-fluorophenoxy]ethyl]-1-methylimidazole?
The canonical SMILES for 2-[2-[2-(3-chloroprop-1-ynyl)-5-fluorophenoxy]ethyl]-1-methylimidazole is Cn1ccnc1CCOc1cc(F)ccc1C#CCCl.
What is the InChIKey of 2-[2-[2-(3-chloroprop-1-ynyl)-5-fluorophenoxy]ethyl]-1-methylimidazole?
The InChIKey is OROLHIOUDQLYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O/c1-19-9-8-18-15(19)6-10-20-14-11-13(17)5-4-12(14)3-2-7-16/h4-5,8-9,11H,6-7,10H2,1H3.
What are the key properties of 2-[2-[2-(3-chloroprop-1-ynyl)-5-fluorophenoxy]ethyl]-1-methylimidazole?
2-[2-[2-(3-chloroprop-1-ynyl)-5-fluorophenoxy]ethyl]-1-methylimidazole has a molecular weight of 292.74 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-chloroprop-1-ynyl)-5-fluorophenoxy]ethyl]-1-methylimidazole is sourced from PubChem (CID 114530868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).