ethane;methyl 2-[3-[(3-fluorophenyl)methyl]imidazol-4-yl]acetate

C15H19FN2O2 — CID 90980273

IUPACethane;methyl 2-[3-[(3-fluorophenyl)methyl]imidazol-4-yl]acetate
SMILESCC.COC(=O)Cc1cncn1Cc1cccc(F)c1
InChIInChI=1S/C13H13FN2O2.C2H6/c1-18-13(17)6-12-7-15-9-16(12)8-10-3-2-4-11(14)5-10;1-2/h2-5,7,9H,6,8H2,1H3;1-2H3
InChIKeyZLPVYLCZDWUUGH-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.81
Rot. Bonds4

About ethane;methyl 2-[3-[(3-fluorophenyl)methyl]imidazol-4-yl]acetate

ethane;methyl 2-[3-[(3-fluorophenyl)methyl]imidazol-4-yl]acetate (PubChem CID 90980273) has the molecular formula C15H19FN2O2 and a molecular weight of 278.33 g/mol. Its IUPAC name is ethane;methyl 2-[3-[(3-fluorophenyl)methyl]imidazol-4-yl]acetate.

Molecular Properties

Compound Nameethane;methyl 2-[3-[(3-fluorophenyl)methyl]imidazol-4-yl]acetate
PubChem CID90980273
Molecular FormulaC15H19FN2O2
Molecular Weight278.33 g/mol
Exact Mass278.14
IUPAC Nameethane;methyl 2-[3-[(3-fluorophenyl)methyl]imidazol-4-yl]acetate
SMILESCC.COC(=O)Cc1cncn1Cc1cccc(F)c1
InChIInChI=1S/C13H13FN2O2.C2H6/c1-18-13(17)6-12-7-15-9-16(12)8-10-3-2-4-11(14)5-10;1-2/h2-5,7,9H,6,8H2,1H3;1-2H3
InChIKeyZLPVYLCZDWUUGH-UHFFFAOYSA-N
XLogP2.81
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;5-ethyl-1-[(3-fluorophenyl)methyl]imidazole
CID 91389513
ethane;1-[(3-fluorophenyl)methyl]-5-(2-isocyanatoethyl)imidazole
CID 90885818
ethane;1-[2-[3-[(3-fluorophenyl)methyl]imidazol-4-yl]ethyl]-3-[2-(2-methylphenoxy)phenyl]urea
CID 91291026
methyl 3-[[5-(4-chlorobutyl)imidazol-1-yl]methyl]benzoate
CID 174634005
3-[(3-fluorophenyl)methyl]-N-hydroxybenzimidazole-5-carboxamide
CID 87524252
methyl 3-[(5-bromo-6-oxopyrimidin-1-yl)methyl]benzoate
CID 42883415
1-[(3-fluorophenyl)methyl]-N-hydroxypyrrolo[3,2-b]pyridine-6-carboxamide
CID 87266104
ethane;methyl 4-[(3-fluorophenyl)methyl]pyridine-3-carboxylate
CID 91145440
ethane;2-[2-[5-[(3-fluorophenyl)methyl]imidazol-1-yl]ethylamino]-N-naphthalen-1-ylacetamide
CID 90791279
4-[3-[(3-fluorophenyl)methyl]imidazol-4-yl]-4-methylpiperidine
CID 114717839
5-bromo-1-[(3-fluorophenyl)methyl]pyrazol-4-ol
CID 117232569
methyl 3-[(3-fluorophenyl)methylamino]propanoate
CID 43088302

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[3-[(3-fluorophenyl)methyl]imidazol-4-yl]acetate?
The IUPAC name of ethane;methyl 2-[3-[(3-fluorophenyl)methyl]imidazol-4-yl]acetate (CID 90980273) is ethane;methyl 2-[3-[(3-fluorophenyl)methyl]imidazol-4-yl]acetate.
What is the SMILES notation for ethane;methyl 2-[3-[(3-fluorophenyl)methyl]imidazol-4-yl]acetate?
The canonical SMILES for ethane;methyl 2-[3-[(3-fluorophenyl)methyl]imidazol-4-yl]acetate is CC.COC(=O)Cc1cncn1Cc1cccc(F)c1.
What is the InChIKey of ethane;methyl 2-[3-[(3-fluorophenyl)methyl]imidazol-4-yl]acetate?
The InChIKey is ZLPVYLCZDWUUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2.C2H6/c1-18-13(17)6-12-7-15-9-16(12)8-10-3-2-4-11(14)5-10;1-2/h2-5,7,9H,6,8H2,1H3;1-2H3.
What are the key properties of ethane;methyl 2-[3-[(3-fluorophenyl)methyl]imidazol-4-yl]acetate?
ethane;methyl 2-[3-[(3-fluorophenyl)methyl]imidazol-4-yl]acetate has a molecular weight of 278.33 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[3-[(3-fluorophenyl)methyl]imidazol-4-yl]acetate is sourced from PubChem (CID 90980273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).