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

C12H12BrF3N2O2 — CID 103210875

IUPAC5-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(C(Br)CCOCC(F)(F)F)cc2[nH]1
InChIInChI=1S/C12H12BrF3N2O2/c13-8(3-4-20-6-12(14,15)16)7-1-2-9-10(5-7)18-11(19)17-9/h1-2,5,8H,3-4,6H2,(H2,17,18,19)
InChIKeyHSOOFMXANRIZQN-UHFFFAOYSA-N
MW353.14 g/mol
LogP3.26
Rot. Bonds5

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

5-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 103210875) has the molecular formula C12H12BrF3N2O2 and a molecular weight of 353.14 g/mol. Its IUPAC name is 5-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID103210875
Molecular FormulaC12H12BrF3N2O2
Molecular Weight353.14 g/mol
Exact Mass352.00
IUPAC Name5-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(C(Br)CCOCC(F)(F)F)cc2[nH]1
InChIInChI=1S/C12H12BrF3N2O2/c13-8(3-4-20-6-12(14,15)16)7-1-2-9-10(5-7)18-11(19)17-9/h1-2,5,8H,3-4,6H2,(H2,17,18,19)
InChIKeyHSOOFMXANRIZQN-UHFFFAOYSA-N
XLogP3.26
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.14
LogP ≤ 53.26
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-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-1,3-dihydrobenzimidazol-2-one (CID 103210875) is 5-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(C(Br)CCOCC(F)(F)F)cc2[nH]1.
What is the InChIKey of 5-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is HSOOFMXANRIZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N2O2/c13-8(3-4-20-6-12(14,15)16)7-1-2-9-10(5-7)18-11(19)17-9/h1-2,5,8H,3-4,6H2,(H2,17,18,19).
What are the key properties of 5-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-1,3-dihydrobenzimidazol-2-one?
5-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 353.14 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 103210875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).