[1-bromo-1-(1H-imidazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl] formate

C13H10BrF3N2O2 — CID 175324062

IUPAC[1-bromo-1-(1H-imidazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl] formate
SMILESO=COC(Br)(Cc1ccc(C(F)(F)F)cc1)c1cnc[nH]1
InChIInChI=1S/C13H10BrF3N2O2/c14-12(21-8-20,11-6-18-7-19-11)5-9-1-3-10(4-2-9)13(15,16)17/h1-4,6-8H,5H2,(H,18,19)
InChIKeyLPDPKGPLTWCTTD-UHFFFAOYSA-N
MW363.13 g/mol
LogP3.39
Rot. Bonds5

About [1-bromo-1-(1H-imidazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl] formate

[1-bromo-1-(1H-imidazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl] formate (PubChem CID 175324062) has the molecular formula C13H10BrF3N2O2 and a molecular weight of 363.13 g/mol. Its IUPAC name is [1-bromo-1-(1H-imidazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl] formate.

Molecular Properties

Compound Name[1-bromo-1-(1H-imidazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl] formate
PubChem CID175324062
Molecular FormulaC13H10BrF3N2O2
Molecular Weight363.13 g/mol
Exact Mass361.99
IUPAC Name[1-bromo-1-(1H-imidazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl] formate
SMILESO=COC(Br)(Cc1ccc(C(F)(F)F)cc1)c1cnc[nH]1
InChIInChI=1S/C13H10BrF3N2O2/c14-12(21-8-20,11-6-18-7-19-11)5-9-1-3-10(4-2-9)13(15,16)17/h1-4,6-8H,5H2,(H,18,19)
InChIKeyLPDPKGPLTWCTTD-UHFFFAOYSA-N
XLogP3.39
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.13
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-bromo-1-(1H-imidazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl] formate?
The IUPAC name of [1-bromo-1-(1H-imidazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl] formate (CID 175324062) is [1-bromo-1-(1H-imidazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl] formate.
What is the SMILES notation for [1-bromo-1-(1H-imidazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl] formate?
The canonical SMILES for [1-bromo-1-(1H-imidazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl] formate is O=COC(Br)(Cc1ccc(C(F)(F)F)cc1)c1cnc[nH]1.
What is the InChIKey of [1-bromo-1-(1H-imidazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl] formate?
The InChIKey is LPDPKGPLTWCTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3N2O2/c14-12(21-8-20,11-6-18-7-19-11)5-9-1-3-10(4-2-9)13(15,16)17/h1-4,6-8H,5H2,(H,18,19).
What are the key properties of [1-bromo-1-(1H-imidazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl] formate?
[1-bromo-1-(1H-imidazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl] formate has a molecular weight of 363.13 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-bromo-1-(1H-imidazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl] formate is sourced from PubChem (CID 175324062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).