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

C12H12BrClF2N2O2 — CID 103211084

IUPAC5-bromo-6-[1-chloro-3-(2,2-difluoroethoxy)propyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cc(Br)c(C(Cl)CCOCC(F)F)cc2[nH]1
InChIInChI=1S/C12H12BrClF2N2O2/c13-7-4-10-9(17-12(19)18-10)3-6(7)8(14)1-2-20-5-11(15)16/h3-4,8,11H,1-2,5H2,(H2,17,18,19)
InChIKeyHVOAWUNQUJOZKH-UHFFFAOYSA-N
MW369.59 g/mol
LogP3.57
Rot. Bonds6

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

5-bromo-6-[1-chloro-3-(2,2-difluoroethoxy)propyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 103211084) has the molecular formula C12H12BrClF2N2O2 and a molecular weight of 369.59 g/mol. Its IUPAC name is 5-bromo-6-[1-chloro-3-(2,2-difluoroethoxy)propyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-[1-chloro-3-(2,2-difluoroethoxy)propyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID103211084
Molecular FormulaC12H12BrClF2N2O2
Molecular Weight369.59 g/mol
Exact Mass367.97
IUPAC Name5-bromo-6-[1-chloro-3-(2,2-difluoroethoxy)propyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cc(Br)c(C(Cl)CCOCC(F)F)cc2[nH]1
InChIInChI=1S/C12H12BrClF2N2O2/c13-7-4-10-9(17-12(19)18-10)3-6(7)8(14)1-2-20-5-11(15)16/h3-4,8,11H,1-2,5H2,(H2,17,18,19)
InChIKeyHVOAWUNQUJOZKH-UHFFFAOYSA-N
XLogP3.57
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.59
LogP ≤ 53.57
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-difluoroethoxy)propyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-bromo-6-[1-chloro-3-(2,2-difluoroethoxy)propyl]-1,3-dihydrobenzimidazol-2-one (CID 103211084) is 5-bromo-6-[1-chloro-3-(2,2-difluoroethoxy)propyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-[1-chloro-3-(2,2-difluoroethoxy)propyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-[1-chloro-3-(2,2-difluoroethoxy)propyl]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2cc(Br)c(C(Cl)CCOCC(F)F)cc2[nH]1.
What is the InChIKey of 5-bromo-6-[1-chloro-3-(2,2-difluoroethoxy)propyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is HVOAWUNQUJOZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClF2N2O2/c13-7-4-10-9(17-12(19)18-10)3-6(7)8(14)1-2-20-5-11(15)16/h3-4,8,11H,1-2,5H2,(H2,17,18,19).
What are the key properties of 5-bromo-6-[1-chloro-3-(2,2-difluoroethoxy)propyl]-1,3-dihydrobenzimidazol-2-one?
5-bromo-6-[1-chloro-3-(2,2-difluoroethoxy)propyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 369.59 g/mol, XLogP of 3.57, 6 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-difluoroethoxy)propyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 103211084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).