5-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3-dimethylbenzimidazol-2-one

C20H20ClF3N2O3 — CID 67545821

IUPAC5-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3-dimethylbenzimidazol-2-one
SMILESCOc1ccc(C(C)C(O)(c2ccc3c(c2)n(C)c(=O)n3C)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C20H20ClF3N2O3/c1-11(14-7-6-13(29-4)10-15(14)21)19(28,20(22,23)24)12-5-8-16-17(9-12)26(3)18(27)25(16)2/h5-11,28H,1-4H3
InChIKeyYVMINZCMPFFULA-UHFFFAOYSA-N
MW428.84 g/mol
LogP4.09
Rot. Bonds4

About 5-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3-dimethylbenzimidazol-2-one

5-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 67545821) has the molecular formula C20H20ClF3N2O3 and a molecular weight of 428.84 g/mol. Its IUPAC name is 5-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3-dimethylbenzimidazol-2-one
PubChem CID67545821
Molecular FormulaC20H20ClF3N2O3
Molecular Weight428.84 g/mol
Exact Mass428.11
IUPAC Name5-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3-dimethylbenzimidazol-2-one
SMILESCOc1ccc(C(C)C(O)(c2ccc3c(c2)n(C)c(=O)n3C)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C20H20ClF3N2O3/c1-11(14-7-6-13(29-4)10-15(14)21)19(28,20(22,23)24)12-5-8-16-17(9-12)26(3)18(27)25(16)2/h5-11,28H,1-4H3
InChIKeyYVMINZCMPFFULA-UHFFFAOYSA-N
XLogP4.09
TPSA56.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.84
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3-dimethylbenzimidazol-2-one (CID 67545821) is 5-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3-dimethylbenzimidazol-2-one is COc1ccc(C(C)C(O)(c2ccc3c(c2)n(C)c(=O)n3C)C(F)(F)F)c(Cl)c1.
What is the InChIKey of 5-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is YVMINZCMPFFULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N2O3/c1-11(14-7-6-13(29-4)10-15(14)21)19(28,20(22,23)24)12-5-8-16-17(9-12)26(3)18(27)25(16)2/h5-11,28H,1-4H3.
What are the key properties of 5-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3-dimethylbenzimidazol-2-one?
5-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 428.84 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 67545821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).