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

C13H10FN3O2 — CID 57080278

IUPAC(4-cyano-3-fluorophenyl)methyl 2-(1H-imidazol-5-yl)acetate
SMILESN#Cc1ccc(COC(=O)Cc2cnc[nH]2)cc1F
InChIInChI=1S/C13H10FN3O2/c14-12-3-9(1-2-10(12)5-15)7-19-13(18)4-11-6-16-8-17-11/h1-3,6,8H,4,7H2,(H,16,17)
InChIKeyVLHCEXLUDMBUOF-UHFFFAOYSA-N
MW259.24 g/mol
LogP1.71
Rot. Bonds4

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

(4-cyano-3-fluorophenyl)methyl 2-(1H-imidazol-5-yl)acetate (PubChem CID 57080278) has the molecular formula C13H10FN3O2 and a molecular weight of 259.24 g/mol. Its IUPAC name is (4-cyano-3-fluorophenyl)methyl 2-(1H-imidazol-5-yl)acetate.

Molecular Properties

Compound Name(4-cyano-3-fluorophenyl)methyl 2-(1H-imidazol-5-yl)acetate
PubChem CID57080278
Molecular FormulaC13H10FN3O2
Molecular Weight259.24 g/mol
Exact Mass259.08
IUPAC Name(4-cyano-3-fluorophenyl)methyl 2-(1H-imidazol-5-yl)acetate
SMILESN#Cc1ccc(COC(=O)Cc2cnc[nH]2)cc1F
InChIInChI=1S/C13H10FN3O2/c14-12-3-9(1-2-10(12)5-15)7-19-13(18)4-11-6-16-8-17-11/h1-3,6,8H,4,7H2,(H,16,17)
InChIKeyVLHCEXLUDMBUOF-UHFFFAOYSA-N
XLogP1.71
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.24
LogP ≤ 51.71
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)acetate?
The IUPAC name of (4-cyano-3-fluorophenyl)methyl 2-(1H-imidazol-5-yl)acetate (CID 57080278) is (4-cyano-3-fluorophenyl)methyl 2-(1H-imidazol-5-yl)acetate.
What is the SMILES notation for (4-cyano-3-fluorophenyl)methyl 2-(1H-imidazol-5-yl)acetate?
The canonical SMILES for (4-cyano-3-fluorophenyl)methyl 2-(1H-imidazol-5-yl)acetate is N#Cc1ccc(COC(=O)Cc2cnc[nH]2)cc1F.
What is the InChIKey of (4-cyano-3-fluorophenyl)methyl 2-(1H-imidazol-5-yl)acetate?
The InChIKey is VLHCEXLUDMBUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O2/c14-12-3-9(1-2-10(12)5-15)7-19-13(18)4-11-6-16-8-17-11/h1-3,6,8H,4,7H2,(H,16,17).
What are the key properties of (4-cyano-3-fluorophenyl)methyl 2-(1H-imidazol-5-yl)acetate?
(4-cyano-3-fluorophenyl)methyl 2-(1H-imidazol-5-yl)acetate has a molecular weight of 259.24 g/mol, XLogP of 1.71, 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)acetate is sourced from PubChem (CID 57080278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).