5-bromo-6-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-dihydrobenzimidazol-2-one

C12H11BrClF3N2O2 — CID 103211081

IUPAC5-bromo-6-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cc(Br)c(C(Cl)CCOCC(F)(F)F)cc2[nH]1
InChIInChI=1S/C12H11BrClF3N2O2/c13-7-4-10-9(18-11(20)19-10)3-6(7)8(14)1-2-21-5-12(15,16)17/h3-4,8H,1-2,5H2,(H2,18,19,20)
InChIKeyZTGXBSPTOFMDJQ-UHFFFAOYSA-N
MW387.58 g/mol
LogP3.87
Rot. Bonds5

About 5-bromo-6-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-dihydrobenzimidazol-2-one

5-bromo-6-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 103211081) has the molecular formula C12H11BrClF3N2O2 and a molecular weight of 387.58 g/mol. Its IUPAC name is 5-bromo-6-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID103211081
Molecular FormulaC12H11BrClF3N2O2
Molecular Weight387.58 g/mol
Exact Mass385.96
IUPAC Name5-bromo-6-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cc(Br)c(C(Cl)CCOCC(F)(F)F)cc2[nH]1
InChIInChI=1S/C12H11BrClF3N2O2/c13-7-4-10-9(18-11(20)19-10)3-6(7)8(14)1-2-21-5-12(15,16)17/h3-4,8H,1-2,5H2,(H2,18,19,20)
InChIKeyZTGXBSPTOFMDJQ-UHFFFAOYSA-N
XLogP3.87
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.58
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-bromo-6-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-dihydrobenzimidazol-2-one (CID 103211081) is 5-bromo-6-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2cc(Br)c(C(Cl)CCOCC(F)(F)F)cc2[nH]1.
What is the InChIKey of 5-bromo-6-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is ZTGXBSPTOFMDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClF3N2O2/c13-7-4-10-9(18-11(20)19-10)3-6(7)8(14)1-2-21-5-12(15,16)17/h3-4,8H,1-2,5H2,(H2,18,19,20).
What are the key properties of 5-bromo-6-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-dihydrobenzimidazol-2-one?
5-bromo-6-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 387.58 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 103211081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).