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

C12H14BrF2N3O2 — CID 103207561

IUPAC5-[1-amino-3-(2,2-difluoroethoxy)propyl]-6-bromo-1,3-dihydrobenzimidazol-2-one
SMILESNC(CCOCC(F)F)c1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C12H14BrF2N3O2/c13-7-4-10-9(17-12(19)18-10)3-6(7)8(16)1-2-20-5-11(14)15/h3-4,8,11H,1-2,5,16H2,(H2,17,18,19)
InChIKeyKLBFUCIYUONCON-UHFFFAOYSA-N
MW350.16 g/mol
LogP2.29
Rot. Bonds6

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

5-[1-amino-3-(2,2-difluoroethoxy)propyl]-6-bromo-1,3-dihydrobenzimidazol-2-one (PubChem CID 103207561) has the molecular formula C12H14BrF2N3O2 and a molecular weight of 350.16 g/mol. Its IUPAC name is 5-[1-amino-3-(2,2-difluoroethoxy)propyl]-6-bromo-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[1-amino-3-(2,2-difluoroethoxy)propyl]-6-bromo-1,3-dihydrobenzimidazol-2-one
PubChem CID103207561
Molecular FormulaC12H14BrF2N3O2
Molecular Weight350.16 g/mol
Exact Mass349.02
IUPAC Name5-[1-amino-3-(2,2-difluoroethoxy)propyl]-6-bromo-1,3-dihydrobenzimidazol-2-one
SMILESNC(CCOCC(F)F)c1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C12H14BrF2N3O2/c13-7-4-10-9(17-12(19)18-10)3-6(7)8(16)1-2-20-5-11(14)15/h3-4,8,11H,1-2,5,16H2,(H2,17,18,19)
InChIKeyKLBFUCIYUONCON-UHFFFAOYSA-N
XLogP2.29
TPSA83.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.16
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[1-amino-3-(2,2-difluoroethoxy)propyl]-6-bromo-1,3-dihydrobenzimidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[2-amino-2-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)ethoxy]acetate
CID 62374568
methyl 6-amino-6-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate
CID 62374233
5-(1-amino-2-methylbutyl)-6-bromo-1,3-dihydrobenzimidazol-2-one
CID 55068744
methyl 4-amino-4-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,2-dimethylbutanoate
CID 65297973
5-(1-aminopropan-2-yl)-6-bromo-1,3-dihydrobenzimidazol-2-one
CID 83903349
5-[amino-(4-fluorophenyl)methyl]-6-bromo-1,3-dihydrobenzimidazol-2-one
CID 62375735
1-(3-bromofuran-2-yl)-3-(2,2-difluoroethoxy)propan-1-amine
CID 103149051
5-[3-(2,2-difluoroethoxy)-1-(ethylamino)propyl]-1,3-dihydrobenzimidazol-2-one
CID 103207310
1-(4-bromophenyl)-3-(2,2-difluoroethoxy)propan-1-amine
CID 103207036
5-bromo-6-[(1S)-1-hydroxypropyl]-1,3-dihydrobenzimidazol-2-one
CID 82758247
5-bromo-6-(1-hydroxy-2-methylpentyl)-1,3-dihydrobenzimidazol-2-one
CID 62374571
5-bromo-6-(1-bromohexyl)-1,3-dihydrobenzimidazol-2-one
CID 63447855

Frequently Asked Questions

What is the IUPAC name of 5-[1-amino-3-(2,2-difluoroethoxy)propyl]-6-bromo-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[1-amino-3-(2,2-difluoroethoxy)propyl]-6-bromo-1,3-dihydrobenzimidazol-2-one (CID 103207561) is 5-[1-amino-3-(2,2-difluoroethoxy)propyl]-6-bromo-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[1-amino-3-(2,2-difluoroethoxy)propyl]-6-bromo-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[1-amino-3-(2,2-difluoroethoxy)propyl]-6-bromo-1,3-dihydrobenzimidazol-2-one is NC(CCOCC(F)F)c1cc2[nH]c(=O)[nH]c2cc1Br.
What is the InChIKey of 5-[1-amino-3-(2,2-difluoroethoxy)propyl]-6-bromo-1,3-dihydrobenzimidazol-2-one?
The InChIKey is KLBFUCIYUONCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2N3O2/c13-7-4-10-9(17-12(19)18-10)3-6(7)8(16)1-2-20-5-11(14)15/h3-4,8,11H,1-2,5,16H2,(H2,17,18,19).
What are the key properties of 5-[1-amino-3-(2,2-difluoroethoxy)propyl]-6-bromo-1,3-dihydrobenzimidazol-2-one?
5-[1-amino-3-(2,2-difluoroethoxy)propyl]-6-bromo-1,3-dihydrobenzimidazol-2-one has a molecular weight of 350.16 g/mol, XLogP of 2.29, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-amino-3-(2,2-difluoroethoxy)propyl]-6-bromo-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 103207561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).