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

C19H18ClF3N2O3 — CID 59507321

IUPAC5-[3-(2-chloro-4-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3-dimethylbenzimidazol-2-one
SMILESCC(c1ccc(O)cc1Cl)C(O)(c1ccc2c(c1)n(C)c(=O)n2C)C(F)(F)F
InChIInChI=1S/C19H18ClF3N2O3/c1-10(13-6-5-12(26)9-14(13)20)18(28,19(21,22)23)11-4-7-15-16(8-11)25(3)17(27)24(15)2/h4-10,26,28H,1-3H3
InChIKeyUEDVALULOGJVKD-UHFFFAOYSA-N
MW414.81 g/mol
LogP3.79
Rot. Bonds3

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

5-[3-(2-chloro-4-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 59507321) has the molecular formula C19H18ClF3N2O3 and a molecular weight of 414.81 g/mol. Its IUPAC name is 5-[3-(2-chloro-4-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[3-(2-chloro-4-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3-dimethylbenzimidazol-2-one
PubChem CID59507321
Molecular FormulaC19H18ClF3N2O3
Molecular Weight414.81 g/mol
Exact Mass414.10
IUPAC Name5-[3-(2-chloro-4-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3-dimethylbenzimidazol-2-one
SMILESCC(c1ccc(O)cc1Cl)C(O)(c1ccc2c(c1)n(C)c(=O)n2C)C(F)(F)F
InChIInChI=1S/C19H18ClF3N2O3/c1-10(13-6-5-12(26)9-14(13)20)18(28,19(21,22)23)11-4-7-15-16(8-11)25(3)17(27)24(15)2/h4-10,26,28H,1-3H3
InChIKeyUEDVALULOGJVKD-UHFFFAOYSA-N
XLogP3.79
TPSA67.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.81
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-chloro-4-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[3-(2-chloro-4-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3-dimethylbenzimidazol-2-one (CID 59507321) is 5-[3-(2-chloro-4-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[3-(2-chloro-4-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[3-(2-chloro-4-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3-dimethylbenzimidazol-2-one is CC(c1ccc(O)cc1Cl)C(O)(c1ccc2c(c1)n(C)c(=O)n2C)C(F)(F)F.
What is the InChIKey of 5-[3-(2-chloro-4-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is UEDVALULOGJVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O3/c1-10(13-6-5-12(26)9-14(13)20)18(28,19(21,22)23)11-4-7-15-16(8-11)25(3)17(27)24(15)2/h4-10,26,28H,1-3H3.
What are the key properties of 5-[3-(2-chloro-4-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3-dimethylbenzimidazol-2-one?
5-[3-(2-chloro-4-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 414.81 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-chloro-4-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 59507321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).