(4-cyano-3-fluorophenyl)methyl 2-(1H-imidazol-5-yl)propanoate

C14H12FN3O2 — CID 54098526

IUPAC(4-cyano-3-fluorophenyl)methyl 2-(1H-imidazol-5-yl)propanoate
SMILESCC(C(=O)OCc1ccc(C#N)c(F)c1)c1cnc[nH]1
InChIInChI=1S/C14H12FN3O2/c1-9(13-6-17-8-18-13)14(19)20-7-10-2-3-11(5-16)12(15)4-10/h2-4,6,8-9H,7H2,1H3,(H,17,18)
InChIKeyMYWPCSNIIWYRQM-UHFFFAOYSA-N
MW273.27 g/mol
LogP2.27
Rot. Bonds4

About (4-cyano-3-fluorophenyl)methyl 2-(1H-imidazol-5-yl)propanoate

(4-cyano-3-fluorophenyl)methyl 2-(1H-imidazol-5-yl)propanoate (PubChem CID 54098526) has the molecular formula C14H12FN3O2 and a molecular weight of 273.27 g/mol. Its IUPAC name is (4-cyano-3-fluorophenyl)methyl 2-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Name(4-cyano-3-fluorophenyl)methyl 2-(1H-imidazol-5-yl)propanoate
PubChem CID54098526
Molecular FormulaC14H12FN3O2
Molecular Weight273.27 g/mol
Exact Mass273.09
IUPAC Name(4-cyano-3-fluorophenyl)methyl 2-(1H-imidazol-5-yl)propanoate
SMILESCC(C(=O)OCc1ccc(C#N)c(F)c1)c1cnc[nH]1
InChIInChI=1S/C14H12FN3O2/c1-9(13-6-17-8-18-13)14(19)20-7-10-2-3-11(5-16)12(15)4-10/h2-4,6,8-9H,7H2,1H3,(H,17,18)
InChIKeyMYWPCSNIIWYRQM-UHFFFAOYSA-N
XLogP2.27
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-fluorophenyl)methyl 2-(1H-imidazol-5-yl)propanoate?
The IUPAC name of (4-cyano-3-fluorophenyl)methyl 2-(1H-imidazol-5-yl)propanoate (CID 54098526) is (4-cyano-3-fluorophenyl)methyl 2-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for (4-cyano-3-fluorophenyl)methyl 2-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for (4-cyano-3-fluorophenyl)methyl 2-(1H-imidazol-5-yl)propanoate is CC(C(=O)OCc1ccc(C#N)c(F)c1)c1cnc[nH]1.
What is the InChIKey of (4-cyano-3-fluorophenyl)methyl 2-(1H-imidazol-5-yl)propanoate?
The InChIKey is MYWPCSNIIWYRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O2/c1-9(13-6-17-8-18-13)14(19)20-7-10-2-3-11(5-16)12(15)4-10/h2-4,6,8-9H,7H2,1H3,(H,17,18).
What are the key properties of (4-cyano-3-fluorophenyl)methyl 2-(1H-imidazol-5-yl)propanoate?
(4-cyano-3-fluorophenyl)methyl 2-(1H-imidazol-5-yl)propanoate has a molecular weight of 273.27 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-fluorophenyl)methyl 2-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 54098526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).