2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]-1,1,1-trideuteriopropan-2-ol

C16H14BrFN2O — CID 58349897

IUPAC2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]-1,1,1-trideuteriopropan-2-ol
SMILES[2H]C([2H])([2H])C(C)(O)c1ccc2c(c1)ncn2-c1ccc(F)c(Br)c1
InChIInChI=1S/C16H14BrFN2O/c1-16(2,21)10-3-6-15-14(7-10)19-9-20(15)11-4-5-13(18)12(17)8-11/h3-9,21H,1-2H3/i1D3
InChIKeyRQEDWZGZRPGKGC-FIBGUPNXSA-N
MW352.22 g/mol
LogP4.15
Rot. Bonds3

About 2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]-1,1,1-trideuteriopropan-2-ol

2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]-1,1,1-trideuteriopropan-2-ol (PubChem CID 58349897) has the molecular formula C16H14BrFN2O and a molecular weight of 352.22 g/mol. Its IUPAC name is 2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]-1,1,1-trideuteriopropan-2-ol.

Molecular Properties

Compound Name2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]-1,1,1-trideuteriopropan-2-ol
PubChem CID58349897
Molecular FormulaC16H14BrFN2O
Molecular Weight352.22 g/mol
Exact Mass351.05
IUPAC Name2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]-1,1,1-trideuteriopropan-2-ol
SMILES[2H]C([2H])([2H])C(C)(O)c1ccc2c(c1)ncn2-c1ccc(F)c(Br)c1
InChIInChI=1S/C16H14BrFN2O/c1-16(2,21)10-3-6-15-14(7-10)19-9-20(15)11-4-5-13(18)12(17)8-11/h3-9,21H,1-2H3/i1D3
InChIKeyRQEDWZGZRPGKGC-FIBGUPNXSA-N
XLogP4.15
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.22
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]-1,1,1-trideuteriopropan-2-ol?
The IUPAC name of 2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]-1,1,1-trideuteriopropan-2-ol (CID 58349897) is 2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]-1,1,1-trideuteriopropan-2-ol.
What is the SMILES notation for 2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]-1,1,1-trideuteriopropan-2-ol?
The canonical SMILES for 2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]-1,1,1-trideuteriopropan-2-ol is [2H]C([2H])([2H])C(C)(O)c1ccc2c(c1)ncn2-c1ccc(F)c(Br)c1.
What is the InChIKey of 2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]-1,1,1-trideuteriopropan-2-ol?
The InChIKey is RQEDWZGZRPGKGC-FIBGUPNXSA-N. The full InChI is InChI=1S/C16H14BrFN2O/c1-16(2,21)10-3-6-15-14(7-10)19-9-20(15)11-4-5-13(18)12(17)8-11/h3-9,21H,1-2H3/i1D3.
What are the key properties of 2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]-1,1,1-trideuteriopropan-2-ol?
2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]-1,1,1-trideuteriopropan-2-ol has a molecular weight of 352.22 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]-1,1,1-trideuteriopropan-2-ol is sourced from PubChem (CID 58349897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).