5-chloro-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-benzimidazol-2-one

C15H9ClF4N2O2 — CID 87750304

IUPAC5-chloro-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccc(Cl)cc2n1-c1ccc(OC(F)(F)C(F)F)cc1
InChIInChI=1S/C15H9ClF4N2O2/c16-8-1-6-11-12(7-8)22(14(23)21-11)9-2-4-10(5-3-9)24-15(19,20)13(17)18/h1-7,13H,(H,21,23)
InChIKeyQFZLVPJARUKQBM-UHFFFAOYSA-N
MW360.69 g/mol
LogP4.21
Rot. Bonds4

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

5-chloro-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-benzimidazol-2-one (PubChem CID 87750304) has the molecular formula C15H9ClF4N2O2 and a molecular weight of 360.69 g/mol. Its IUPAC name is 5-chloro-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5-chloro-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-benzimidazol-2-one
PubChem CID87750304
Molecular FormulaC15H9ClF4N2O2
Molecular Weight360.69 g/mol
Exact Mass360.03
IUPAC Name5-chloro-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccc(Cl)cc2n1-c1ccc(OC(F)(F)C(F)F)cc1
InChIInChI=1S/C15H9ClF4N2O2/c16-8-1-6-11-12(7-8)22(14(23)21-11)9-2-4-10(5-3-9)24-15(19,20)13(17)18/h1-7,13H,(H,21,23)
InChIKeyQFZLVPJARUKQBM-UHFFFAOYSA-N
XLogP4.21
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.69
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-benzimidazol-2-one?
The IUPAC name of 5-chloro-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-benzimidazol-2-one (CID 87750304) is 5-chloro-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 5-chloro-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-benzimidazol-2-one?
The canonical SMILES for 5-chloro-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-benzimidazol-2-one is O=c1[nH]c2ccc(Cl)cc2n1-c1ccc(OC(F)(F)C(F)F)cc1.
What is the InChIKey of 5-chloro-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-benzimidazol-2-one?
The InChIKey is QFZLVPJARUKQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF4N2O2/c16-8-1-6-11-12(7-8)22(14(23)21-11)9-2-4-10(5-3-9)24-15(19,20)13(17)18/h1-7,13H,(H,21,23).
What are the key properties of 5-chloro-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-benzimidazol-2-one?
5-chloro-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-benzimidazol-2-one has a molecular weight of 360.69 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 87750304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).