methyl 3-[(1-ethylimidazol-2-yl)methyl]-5-fluorobenzoate

C14H15FN2O2 — CID 103186484

IUPACmethyl 3-[(1-ethylimidazol-2-yl)methyl]-5-fluorobenzoate
SMILESCCn1ccnc1Cc1cc(F)cc(C(=O)OC)c1
InChIInChI=1S/C14H15FN2O2/c1-3-17-5-4-16-13(17)8-10-6-11(14(18)19-2)9-12(15)7-10/h4-7,9H,3,8H2,1-2H3
InChIKeyWQHYQUVECGOINC-UHFFFAOYSA-N
MW262.28 g/mol
LogP2.42
Rot. Bonds4

About methyl 3-[(1-ethylimidazol-2-yl)methyl]-5-fluorobenzoate

methyl 3-[(1-ethylimidazol-2-yl)methyl]-5-fluorobenzoate (PubChem CID 103186484) has the molecular formula C14H15FN2O2 and a molecular weight of 262.28 g/mol. Its IUPAC name is methyl 3-[(1-ethylimidazol-2-yl)methyl]-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[(1-ethylimidazol-2-yl)methyl]-5-fluorobenzoate
PubChem CID103186484
Molecular FormulaC14H15FN2O2
Molecular Weight262.28 g/mol
Exact Mass262.11
IUPAC Namemethyl 3-[(1-ethylimidazol-2-yl)methyl]-5-fluorobenzoate
SMILESCCn1ccnc1Cc1cc(F)cc(C(=O)OC)c1
InChIInChI=1S/C14H15FN2O2/c1-3-17-5-4-16-13(17)8-10-6-11(14(18)19-2)9-12(15)7-10/h4-7,9H,3,8H2,1-2H3
InChIKeyWQHYQUVECGOINC-UHFFFAOYSA-N
XLogP2.42
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[2-[(2,4-difluorophenyl)methyl]imidazol-1-yl]methyl]benzoate
CID 82561071
1-(3,5-difluorophenyl)-3-(1-ethylimidazol-2-yl)propan-2-ol
CID 79753096
methyl 3-(aminomethyl)-5-fluorobenzoate;hydrochloride
CID 129319989
methyl 3,5-difluorobenzoate
CID 2775360
methyl 2-[(1-ethylimidazol-2-yl)methyl-methylamino]benzoate
CID 62738094
methyl 3-(aminooxymethyl)-5-fluorobenzoate
CID 59478850
methyl 2-[[2-[(4-fluorophenyl)methyl]imidazol-1-yl]methyl]benzoate
CID 82560948
methyl 2-[2-[(3,5-dichlorophenyl)methyl]imidazol-1-yl]acetate
CID 82561099
N-[[4-[(1-ethylimidazol-2-yl)methyl]phenyl]methyl]ethanamine
CID 79738825
2-(1-ethylimidazol-2-yl)-1-(4-fluoro-3-methoxyphenyl)ethanone
CID 115783615
methyl 3-[[2-(thiophen-2-ylmethyl)imidazol-1-yl]methyl]benzoate
CID 82560942
1-[4-[(1-ethylimidazol-2-yl)methyl]phenyl]-N-methylmethanamine
CID 79738325

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-ethylimidazol-2-yl)methyl]-5-fluorobenzoate?
The IUPAC name of methyl 3-[(1-ethylimidazol-2-yl)methyl]-5-fluorobenzoate (CID 103186484) is methyl 3-[(1-ethylimidazol-2-yl)methyl]-5-fluorobenzoate.
What is the SMILES notation for methyl 3-[(1-ethylimidazol-2-yl)methyl]-5-fluorobenzoate?
The canonical SMILES for methyl 3-[(1-ethylimidazol-2-yl)methyl]-5-fluorobenzoate is CCn1ccnc1Cc1cc(F)cc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[(1-ethylimidazol-2-yl)methyl]-5-fluorobenzoate?
The InChIKey is WQHYQUVECGOINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2/c1-3-17-5-4-16-13(17)8-10-6-11(14(18)19-2)9-12(15)7-10/h4-7,9H,3,8H2,1-2H3.
What are the key properties of methyl 3-[(1-ethylimidazol-2-yl)methyl]-5-fluorobenzoate?
methyl 3-[(1-ethylimidazol-2-yl)methyl]-5-fluorobenzoate has a molecular weight of 262.28 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-ethylimidazol-2-yl)methyl]-5-fluorobenzoate is sourced from PubChem (CID 103186484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).