5-[2-chloro-6-(difluoromethoxy)phenyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one

C14H15ClF2N2O2 — CID 155295302

IUPAC5-[2-chloro-6-(difluoromethoxy)phenyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
SMILESO=C1NC2CCC(c3c(Cl)cccc3OC(F)F)CC2N1
InChIInChI=1S/C14H15ClF2N2O2/c15-8-2-1-3-11(21-13(16)17)12(8)7-4-5-9-10(6-7)19-14(20)18-9/h1-3,7,9-10,13H,4-6H2,(H2,18,19,20)
InChIKeyXZAGOMOUPWBJRM-UHFFFAOYSA-N
MW316.74 g/mol
LogP3.26
Rot. Bonds3

About 5-[2-chloro-6-(difluoromethoxy)phenyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one

5-[2-chloro-6-(difluoromethoxy)phenyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one (PubChem CID 155295302) has the molecular formula C14H15ClF2N2O2 and a molecular weight of 316.74 g/mol. Its IUPAC name is 5-[2-chloro-6-(difluoromethoxy)phenyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[2-chloro-6-(difluoromethoxy)phenyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
PubChem CID155295302
Molecular FormulaC14H15ClF2N2O2
Molecular Weight316.74 g/mol
Exact Mass316.08
IUPAC Name5-[2-chloro-6-(difluoromethoxy)phenyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
SMILESO=C1NC2CCC(c3c(Cl)cccc3OC(F)F)CC2N1
InChIInChI=1S/C14H15ClF2N2O2/c15-8-2-1-3-11(21-13(16)17)12(8)7-4-5-9-10(6-7)19-14(20)18-9/h1-3,7,9-10,13H,4-6H2,(H2,18,19,20)
InChIKeyXZAGOMOUPWBJRM-UHFFFAOYSA-N
XLogP3.26
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-6-(difluoromethoxy)phenyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
The IUPAC name of 5-[2-chloro-6-(difluoromethoxy)phenyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one (CID 155295302) is 5-[2-chloro-6-(difluoromethoxy)phenyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one.
What is the SMILES notation for 5-[2-chloro-6-(difluoromethoxy)phenyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
The canonical SMILES for 5-[2-chloro-6-(difluoromethoxy)phenyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one is O=C1NC2CCC(c3c(Cl)cccc3OC(F)F)CC2N1.
What is the InChIKey of 5-[2-chloro-6-(difluoromethoxy)phenyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
The InChIKey is XZAGOMOUPWBJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF2N2O2/c15-8-2-1-3-11(21-13(16)17)12(8)7-4-5-9-10(6-7)19-14(20)18-9/h1-3,7,9-10,13H,4-6H2,(H2,18,19,20).
What are the key properties of 5-[2-chloro-6-(difluoromethoxy)phenyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
5-[2-chloro-6-(difluoromethoxy)phenyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one has a molecular weight of 316.74 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-6-(difluoromethoxy)phenyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one is sourced from PubChem (CID 155295302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).