5-(iodomethyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-benzimidazol-2-one

C16H12F3IN2O2 — CID 89343084

IUPAC5-(iodomethyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccc(CI)cc2n1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C16H12F3IN2O2/c17-16(18,19)9-24-12-4-2-11(3-5-12)22-14-7-10(8-20)1-6-13(14)21-15(22)23/h1-7H,8-9H2,(H,21,23)
InChIKeyGUPNPUPQZPQPOJ-UHFFFAOYSA-N
MW448.18 g/mol
LogP4.19
Rot. Bonds4

About 5-(iodomethyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-benzimidazol-2-one

5-(iodomethyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-benzimidazol-2-one (PubChem CID 89343084) has the molecular formula C16H12F3IN2O2 and a molecular weight of 448.18 g/mol. Its IUPAC name is 5-(iodomethyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5-(iodomethyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-benzimidazol-2-one
PubChem CID89343084
Molecular FormulaC16H12F3IN2O2
Molecular Weight448.18 g/mol
Exact Mass447.99
IUPAC Name5-(iodomethyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccc(CI)cc2n1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C16H12F3IN2O2/c17-16(18,19)9-24-12-4-2-11(3-5-12)22-14-7-10(8-20)1-6-13(14)21-15(22)23/h1-7H,8-9H2,(H,21,23)
InChIKeyGUPNPUPQZPQPOJ-UHFFFAOYSA-N
XLogP4.19
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.18
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(iodomethyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-benzimidazol-2-one?
The IUPAC name of 5-(iodomethyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-benzimidazol-2-one (CID 89343084) is 5-(iodomethyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 5-(iodomethyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-benzimidazol-2-one?
The canonical SMILES for 5-(iodomethyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-benzimidazol-2-one is O=c1[nH]c2ccc(CI)cc2n1-c1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 5-(iodomethyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-benzimidazol-2-one?
The InChIKey is GUPNPUPQZPQPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3IN2O2/c17-16(18,19)9-24-12-4-2-11(3-5-12)22-14-7-10(8-20)1-6-13(14)21-15(22)23/h1-7H,8-9H2,(H,21,23).
What are the key properties of 5-(iodomethyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-benzimidazol-2-one?
5-(iodomethyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-benzimidazol-2-one has a molecular weight of 448.18 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(iodomethyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 89343084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).