[1-(4-cyano-3-fluorophenyl)-1-(1-methylimidazol-4-yl)ethyl] acetate

C15H14FN3O2 — CID 59116559

IUPAC[1-(4-cyano-3-fluorophenyl)-1-(1-methylimidazol-4-yl)ethyl] acetate
SMILESCC(=O)OC(C)(c1ccc(C#N)c(F)c1)c1cn(C)cn1
InChIInChI=1S/C15H14FN3O2/c1-10(20)21-15(2,14-8-19(3)9-18-14)12-5-4-11(7-17)13(16)6-12/h4-6,8-9H,1-3H3
InChIKeyMNNWKCVGMIYDCY-UHFFFAOYSA-N
MW287.29 g/mol
LogP2.26
Rot. Bonds3

About [1-(4-cyano-3-fluorophenyl)-1-(1-methylimidazol-4-yl)ethyl] acetate

[1-(4-cyano-3-fluorophenyl)-1-(1-methylimidazol-4-yl)ethyl] acetate (PubChem CID 59116559) has the molecular formula C15H14FN3O2 and a molecular weight of 287.29 g/mol. Its IUPAC name is [1-(4-cyano-3-fluorophenyl)-1-(1-methylimidazol-4-yl)ethyl] acetate.

Molecular Properties

Compound Name[1-(4-cyano-3-fluorophenyl)-1-(1-methylimidazol-4-yl)ethyl] acetate
PubChem CID59116559
Molecular FormulaC15H14FN3O2
Molecular Weight287.29 g/mol
Exact Mass287.11
IUPAC Name[1-(4-cyano-3-fluorophenyl)-1-(1-methylimidazol-4-yl)ethyl] acetate
SMILESCC(=O)OC(C)(c1ccc(C#N)c(F)c1)c1cn(C)cn1
InChIInChI=1S/C15H14FN3O2/c1-10(20)21-15(2,14-8-19(3)9-18-14)12-5-4-11(7-17)13(16)6-12/h4-6,8-9H,1-3H3
InChIKeyMNNWKCVGMIYDCY-UHFFFAOYSA-N
XLogP2.26
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[1-(4-cyano-3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]acetate
CID 18433510
tert-butyl acetate;4-(3,3-diethylazetidin-1-yl)-2-fluorobenzonitrile
CID 155587339
4-[1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-fluorobenzonitrile;dihydrochloride
CID 18533196
1-(4-cyano-3-fluorophenyl)imidazole-4-carboxylic acid
CID 71564615
(S)-N-[(4-cyano-3-fluorophenyl)-(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]-2-methylpropane-2-sulfinamide
CID 11750727
N-(3-cyano-4-fluorophenyl)-1-methylimidazole-4-sulfonamide
CID 62373465
(4R)-N-tert-butyl-8-chloro-4-(4-cyano-3-fluorophenyl)-4-methyloctanamide
CID 164675315
2-(4-cyano-3-fluorophenoxy)propanoic acid
CID 22610140
tert-butyl N-[1-(4-cyano-3-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 70693139
2-fluoro-4-(methoxymethyl)benzonitrile
CID 117276304
4-bromo-2-fluorobenzonitrile;tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate
CID 159358876
4-(1-bromo-2-oxopropyl)-2-fluorobenzonitrile
CID 131168219

Frequently Asked Questions

What is the IUPAC name of [1-(4-cyano-3-fluorophenyl)-1-(1-methylimidazol-4-yl)ethyl] acetate?
The IUPAC name of [1-(4-cyano-3-fluorophenyl)-1-(1-methylimidazol-4-yl)ethyl] acetate (CID 59116559) is [1-(4-cyano-3-fluorophenyl)-1-(1-methylimidazol-4-yl)ethyl] acetate.
What is the SMILES notation for [1-(4-cyano-3-fluorophenyl)-1-(1-methylimidazol-4-yl)ethyl] acetate?
The canonical SMILES for [1-(4-cyano-3-fluorophenyl)-1-(1-methylimidazol-4-yl)ethyl] acetate is CC(=O)OC(C)(c1ccc(C#N)c(F)c1)c1cn(C)cn1.
What is the InChIKey of [1-(4-cyano-3-fluorophenyl)-1-(1-methylimidazol-4-yl)ethyl] acetate?
The InChIKey is MNNWKCVGMIYDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O2/c1-10(20)21-15(2,14-8-19(3)9-18-14)12-5-4-11(7-17)13(16)6-12/h4-6,8-9H,1-3H3.
What are the key properties of [1-(4-cyano-3-fluorophenyl)-1-(1-methylimidazol-4-yl)ethyl] acetate?
[1-(4-cyano-3-fluorophenyl)-1-(1-methylimidazol-4-yl)ethyl] acetate has a molecular weight of 287.29 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-cyano-3-fluorophenyl)-1-(1-methylimidazol-4-yl)ethyl] acetate is sourced from PubChem (CID 59116559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).