[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]methyl acetate;hydrobromide

C14H13BrFN3O2 — CID 18535996

IUPAC[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]methyl acetate;hydrobromide
SMILESBr.CC(=O)OCc1cncn1Cc1ccc(C#N)c(F)c1
InChIInChI=1S/C14H12FN3O2.BrH/c1-10(19)20-8-13-6-17-9-18(13)7-11-2-3-12(5-16)14(15)4-11;/h2-4,6,9H,7-8H2,1H3;1H
InChIKeyFWJPUNMXMCATKT-UHFFFAOYSA-N
MW354.18 g/mol
LogP2.58
Rot. Bonds4

About [3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]methyl acetate;hydrobromide

[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]methyl acetate;hydrobromide (PubChem CID 18535996) has the molecular formula C14H13BrFN3O2 and a molecular weight of 354.18 g/mol. Its IUPAC name is [3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]methyl acetate;hydrobromide.

Molecular Properties

Compound Name[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]methyl acetate;hydrobromide
PubChem CID18535996
Molecular FormulaC14H13BrFN3O2
Molecular Weight354.18 g/mol
Exact Mass353.02
IUPAC Name[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]methyl acetate;hydrobromide
SMILESBr.CC(=O)OCc1cncn1Cc1ccc(C#N)c(F)c1
InChIInChI=1S/C14H12FN3O2.BrH/c1-10(19)20-8-13-6-17-9-18(13)7-11-2-3-12(5-16)14(15)4-11;/h2-4,6,9H,7-8H2,1H3;1H
InChIKeyFWJPUNMXMCATKT-UHFFFAOYSA-N
XLogP2.58
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.18
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]methyl acetate;hydrobromide?
The IUPAC name of [3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]methyl acetate;hydrobromide (CID 18535996) is [3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]methyl acetate;hydrobromide.
What is the SMILES notation for [3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]methyl acetate;hydrobromide?
The canonical SMILES for [3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]methyl acetate;hydrobromide is Br.CC(=O)OCc1cncn1Cc1ccc(C#N)c(F)c1.
What is the InChIKey of [3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]methyl acetate;hydrobromide?
The InChIKey is FWJPUNMXMCATKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O2.BrH/c1-10(19)20-8-13-6-17-9-18(13)7-11-2-3-12(5-16)14(15)4-11;/h2-4,6,9H,7-8H2,1H3;1H.
What are the key properties of [3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]methyl acetate;hydrobromide?
[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]methyl acetate;hydrobromide has a molecular weight of 354.18 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]methyl acetate;hydrobromide is sourced from PubChem (CID 18535996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).