4-bromo-5-[(2-chloro-5-fluorophenyl)-hydroxymethyl]-6-fluoro-3-phosphanyl-1H-benzimidazol-2-one

C14H9BrClF2N2O2P — CID 170750872

IUPAC4-bromo-5-[(2-chloro-5-fluorophenyl)-hydroxymethyl]-6-fluoro-3-phosphanyl-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(F)c(C(O)c3cc(F)ccc3Cl)c(Br)c2n1P
InChIInChI=1S/C14H9BrClF2N2O2P/c15-11-10(13(21)6-3-5(17)1-2-7(6)16)8(18)4-9-12(11)20(23)14(22)19-9/h1-4,13,21H,23H2,(H,19,22)
InChIKeyINWQOSRSOFMXBM-UHFFFAOYSA-N
MW421.57 g/mol
LogP3.74
Rot. Bonds2

About 4-bromo-5-[(2-chloro-5-fluorophenyl)-hydroxymethyl]-6-fluoro-3-phosphanyl-1H-benzimidazol-2-one

4-bromo-5-[(2-chloro-5-fluorophenyl)-hydroxymethyl]-6-fluoro-3-phosphanyl-1H-benzimidazol-2-one (PubChem CID 170750872) has the molecular formula C14H9BrClF2N2O2P and a molecular weight of 421.57 g/mol. Its IUPAC name is 4-bromo-5-[(2-chloro-5-fluorophenyl)-hydroxymethyl]-6-fluoro-3-phosphanyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name4-bromo-5-[(2-chloro-5-fluorophenyl)-hydroxymethyl]-6-fluoro-3-phosphanyl-1H-benzimidazol-2-one
PubChem CID170750872
Molecular FormulaC14H9BrClF2N2O2P
Molecular Weight421.57 g/mol
Exact Mass419.92
IUPAC Name4-bromo-5-[(2-chloro-5-fluorophenyl)-hydroxymethyl]-6-fluoro-3-phosphanyl-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(F)c(C(O)c3cc(F)ccc3Cl)c(Br)c2n1P
InChIInChI=1S/C14H9BrClF2N2O2P/c15-11-10(13(21)6-3-5(17)1-2-7(6)16)8(18)4-9-12(11)20(23)14(22)19-9/h1-4,13,21H,23H2,(H,19,22)
InChIKeyINWQOSRSOFMXBM-UHFFFAOYSA-N
XLogP3.74
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(2-chloro-5-fluorophenyl)-hydroxymethyl]-6-fluoro-3-phosphanyl-1H-benzimidazol-2-one?
The IUPAC name of 4-bromo-5-[(2-chloro-5-fluorophenyl)-hydroxymethyl]-6-fluoro-3-phosphanyl-1H-benzimidazol-2-one (CID 170750872) is 4-bromo-5-[(2-chloro-5-fluorophenyl)-hydroxymethyl]-6-fluoro-3-phosphanyl-1H-benzimidazol-2-one.
What is the SMILES notation for 4-bromo-5-[(2-chloro-5-fluorophenyl)-hydroxymethyl]-6-fluoro-3-phosphanyl-1H-benzimidazol-2-one?
The canonical SMILES for 4-bromo-5-[(2-chloro-5-fluorophenyl)-hydroxymethyl]-6-fluoro-3-phosphanyl-1H-benzimidazol-2-one is O=c1[nH]c2cc(F)c(C(O)c3cc(F)ccc3Cl)c(Br)c2n1P.
What is the InChIKey of 4-bromo-5-[(2-chloro-5-fluorophenyl)-hydroxymethyl]-6-fluoro-3-phosphanyl-1H-benzimidazol-2-one?
The InChIKey is INWQOSRSOFMXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClF2N2O2P/c15-11-10(13(21)6-3-5(17)1-2-7(6)16)8(18)4-9-12(11)20(23)14(22)19-9/h1-4,13,21H,23H2,(H,19,22).
What are the key properties of 4-bromo-5-[(2-chloro-5-fluorophenyl)-hydroxymethyl]-6-fluoro-3-phosphanyl-1H-benzimidazol-2-one?
4-bromo-5-[(2-chloro-5-fluorophenyl)-hydroxymethyl]-6-fluoro-3-phosphanyl-1H-benzimidazol-2-one has a molecular weight of 421.57 g/mol, XLogP of 3.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(2-chloro-5-fluorophenyl)-hydroxymethyl]-6-fluoro-3-phosphanyl-1H-benzimidazol-2-one is sourced from PubChem (CID 170750872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).