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

C17H16ClF4NO3 — CID 57421327

IUPAC5-[3-(2-chloro-5-fluoro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1-methylpyridin-2-one
SMILESCOc1cc(Cl)c(C(C)C(O)(c2ccc(=O)n(C)c2)C(F)(F)F)cc1F
InChIInChI=1S/C17H16ClF4NO3/c1-9(11-6-13(19)14(26-3)7-12(11)18)16(25,17(20,21)22)10-4-5-15(24)23(2)8-10/h4-9,25H,1-3H3
InChIKeyWUWIGLNFYMLBQJ-UHFFFAOYSA-N
MW393.76 g/mol
LogP3.74
Rot. Bonds4

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

5-[3-(2-chloro-5-fluoro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1-methylpyridin-2-one (PubChem CID 57421327) has the molecular formula C17H16ClF4NO3 and a molecular weight of 393.76 g/mol. Its IUPAC name is 5-[3-(2-chloro-5-fluoro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[3-(2-chloro-5-fluoro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1-methylpyridin-2-one
PubChem CID57421327
Molecular FormulaC17H16ClF4NO3
Molecular Weight393.76 g/mol
Exact Mass393.08
IUPAC Name5-[3-(2-chloro-5-fluoro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1-methylpyridin-2-one
SMILESCOc1cc(Cl)c(C(C)C(O)(c2ccc(=O)n(C)c2)C(F)(F)F)cc1F
InChIInChI=1S/C17H16ClF4NO3/c1-9(11-6-13(19)14(26-3)7-12(11)18)16(25,17(20,21)22)10-4-5-15(24)23(2)8-10/h4-9,25H,1-3H3
InChIKeyWUWIGLNFYMLBQJ-UHFFFAOYSA-N
XLogP3.74
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.76
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-chloro-5-fluoro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[3-(2-chloro-5-fluoro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1-methylpyridin-2-one (CID 57421327) is 5-[3-(2-chloro-5-fluoro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[3-(2-chloro-5-fluoro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[3-(2-chloro-5-fluoro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1-methylpyridin-2-one is COc1cc(Cl)c(C(C)C(O)(c2ccc(=O)n(C)c2)C(F)(F)F)cc1F.
What is the InChIKey of 5-[3-(2-chloro-5-fluoro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1-methylpyridin-2-one?
The InChIKey is WUWIGLNFYMLBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF4NO3/c1-9(11-6-13(19)14(26-3)7-12(11)18)16(25,17(20,21)22)10-4-5-15(24)23(2)8-10/h4-9,25H,1-3H3.
What are the key properties of 5-[3-(2-chloro-5-fluoro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1-methylpyridin-2-one?
5-[3-(2-chloro-5-fluoro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1-methylpyridin-2-one has a molecular weight of 393.76 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-chloro-5-fluoro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 57421327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).