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

C11H7BrF6N2O — CID 103310702

IUPAC5-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(C(Br)C(C(F)(F)F)C(F)(F)F)cc2[nH]1
InChIInChI=1S/C11H7BrF6N2O/c12-7(8(10(13,14)15)11(16,17)18)4-1-2-5-6(3-4)20-9(21)19-5/h1-3,7-8H,(H2,19,20,21)
InChIKeyKAUWNBSPEGHAQR-UHFFFAOYSA-N
MW377.08 g/mol
LogP4.03
Rot. Bonds2

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

5-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 103310702) has the molecular formula C11H7BrF6N2O and a molecular weight of 377.08 g/mol. Its IUPAC name is 5-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID103310702
Molecular FormulaC11H7BrF6N2O
Molecular Weight377.08 g/mol
Exact Mass375.96
IUPAC Name5-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(C(Br)C(C(F)(F)F)C(F)(F)F)cc2[nH]1
InChIInChI=1S/C11H7BrF6N2O/c12-7(8(10(13,14)15)11(16,17)18)4-1-2-5-6(3-4)20-9(21)19-5/h1-3,7-8H,(H2,19,20,21)
InChIKeyKAUWNBSPEGHAQR-UHFFFAOYSA-N
XLogP4.03
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.08
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(1-bromo-2-methylsulfonylpropyl)-1,3-dihydrobenzimidazol-2-one
CID 113422361
5-[bromo-(3-fluorophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 61096909
5-(1-bromo-2-oxopropyl)-1,3-dihydrobenzimidazol-2-one
CID 116859823
5-[bromo-(4-bromo-2-fluorophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 61097913
5-(diaminomethyl)-1,3-dihydrobenzimidazol-2-one
CID 116939209
5-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-1,3-dihydrobenzimidazol-2-one
CID 103210875
5-[bromo-(2,6-dichlorophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 61096512
5-[bromo-(4-bromo-3-chlorophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 81295883
5-(1-bromo-2-ethylhexyl)-1,3-dihydrobenzimidazol-2-one
CID 63442237
5-(2,2-difluoro-1-hydroxyethyl)-1,3-dihydrobenzimidazol-2-one
CID 104632705
5-(1-chloroethyl)-1,3-dihydrobenzimidazol-2-one
CID 61083756
5-[chloro-(3,5-dibromophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 107980822

Frequently Asked Questions

What is the IUPAC name of 5-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,3-dihydrobenzimidazol-2-one (CID 103310702) is 5-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(C(Br)C(C(F)(F)F)C(F)(F)F)cc2[nH]1.
What is the InChIKey of 5-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is KAUWNBSPEGHAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF6N2O/c12-7(8(10(13,14)15)11(16,17)18)4-1-2-5-6(3-4)20-9(21)19-5/h1-3,7-8H,(H2,19,20,21).
What are the key properties of 5-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,3-dihydrobenzimidazol-2-one?
5-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 377.08 g/mol, XLogP of 4.03, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 103310702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).