butyl 2-[5-bromo-4-(4-fluorophenyl)imidazol-1-yl]acetate

C15H16BrFN2O2 — CID 175801076

IUPACbutyl 2-[5-bromo-4-(4-fluorophenyl)imidazol-1-yl]acetate
SMILESCCCCOC(=O)Cn1cnc(-c2ccc(F)cc2)c1Br
InChIInChI=1S/C15H16BrFN2O2/c1-2-3-8-21-13(20)9-19-10-18-14(15(19)16)11-4-6-12(17)7-5-11/h4-7,10H,2-3,8-9H2,1H3
InChIKeyPWVZCZJPPAUFKE-UHFFFAOYSA-N
MW355.21 g/mol
LogP3.80
Rot. Bonds6

About butyl 2-[5-bromo-4-(4-fluorophenyl)imidazol-1-yl]acetate

butyl 2-[5-bromo-4-(4-fluorophenyl)imidazol-1-yl]acetate (PubChem CID 175801076) has the molecular formula C15H16BrFN2O2 and a molecular weight of 355.21 g/mol. Its IUPAC name is butyl 2-[5-bromo-4-(4-fluorophenyl)imidazol-1-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[5-bromo-4-(4-fluorophenyl)imidazol-1-yl]acetate
PubChem CID175801076
Molecular FormulaC15H16BrFN2O2
Molecular Weight355.21 g/mol
Exact Mass354.04
IUPAC Namebutyl 2-[5-bromo-4-(4-fluorophenyl)imidazol-1-yl]acetate
SMILESCCCCOC(=O)Cn1cnc(-c2ccc(F)cc2)c1Br
InChIInChI=1S/C15H16BrFN2O2/c1-2-3-8-21-13(20)9-19-10-18-14(15(19)16)11-4-6-12(17)7-5-11/h4-7,10H,2-3,8-9H2,1H3
InChIKeyPWVZCZJPPAUFKE-UHFFFAOYSA-N
XLogP3.80
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[5-bromo-4-(4-fluorophenyl)imidazol-1-yl]acetate?
The IUPAC name of butyl 2-[5-bromo-4-(4-fluorophenyl)imidazol-1-yl]acetate (CID 175801076) is butyl 2-[5-bromo-4-(4-fluorophenyl)imidazol-1-yl]acetate.
What is the SMILES notation for butyl 2-[5-bromo-4-(4-fluorophenyl)imidazol-1-yl]acetate?
The canonical SMILES for butyl 2-[5-bromo-4-(4-fluorophenyl)imidazol-1-yl]acetate is CCCCOC(=O)Cn1cnc(-c2ccc(F)cc2)c1Br.
What is the InChIKey of butyl 2-[5-bromo-4-(4-fluorophenyl)imidazol-1-yl]acetate?
The InChIKey is PWVZCZJPPAUFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2O2/c1-2-3-8-21-13(20)9-19-10-18-14(15(19)16)11-4-6-12(17)7-5-11/h4-7,10H,2-3,8-9H2,1H3.
What are the key properties of butyl 2-[5-bromo-4-(4-fluorophenyl)imidazol-1-yl]acetate?
butyl 2-[5-bromo-4-(4-fluorophenyl)imidazol-1-yl]acetate has a molecular weight of 355.21 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[5-bromo-4-(4-fluorophenyl)imidazol-1-yl]acetate is sourced from PubChem (CID 175801076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).