4-[4-(dimethylamino)-2-hydroxyphenyl]-1,1,1,5,5,5-hexafluoro-4-hydroxypentan-2-one

C13H13F6NO3 — CID 102403422

IUPAC4-[4-(dimethylamino)-2-hydroxyphenyl]-1,1,1,5,5,5-hexafluoro-4-hydroxypentan-2-one
SMILESCN(C)c1ccc(C(O)(CC(=O)C(F)(F)F)C(F)(F)F)c(O)c1
InChIInChI=1S/C13H13F6NO3/c1-20(2)7-3-4-8(9(21)5-7)11(23,13(17,18)19)6-10(22)12(14,15)16/h3-5,21,23H,6H2,1-2H3
InChIKeyOACCOPRHHXOCRW-UHFFFAOYSA-N
MW345.24 g/mol
LogP2.73
Rot. Bonds4

About 4-[4-(dimethylamino)-2-hydroxyphenyl]-1,1,1,5,5,5-hexafluoro-4-hydroxypentan-2-one

4-[4-(dimethylamino)-2-hydroxyphenyl]-1,1,1,5,5,5-hexafluoro-4-hydroxypentan-2-one (PubChem CID 102403422) has the molecular formula C13H13F6NO3 and a molecular weight of 345.24 g/mol. Its IUPAC name is 4-[4-(dimethylamino)-2-hydroxyphenyl]-1,1,1,5,5,5-hexafluoro-4-hydroxypentan-2-one.

Molecular Properties

Compound Name4-[4-(dimethylamino)-2-hydroxyphenyl]-1,1,1,5,5,5-hexafluoro-4-hydroxypentan-2-one
PubChem CID102403422
Molecular FormulaC13H13F6NO3
Molecular Weight345.24 g/mol
Exact Mass345.08
IUPAC Name4-[4-(dimethylamino)-2-hydroxyphenyl]-1,1,1,5,5,5-hexafluoro-4-hydroxypentan-2-one
SMILESCN(C)c1ccc(C(O)(CC(=O)C(F)(F)F)C(F)(F)F)c(O)c1
InChIInChI=1S/C13H13F6NO3/c1-20(2)7-3-4-8(9(21)5-7)11(23,13(17,18)19)6-10(22)12(14,15)16/h3-5,21,23H,6H2,1-2H3
InChIKeyOACCOPRHHXOCRW-UHFFFAOYSA-N
XLogP2.73
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)-2-hydroxyphenyl]-1,1,1,5,5,5-hexafluoro-4-hydroxypentan-2-one?
The IUPAC name of 4-[4-(dimethylamino)-2-hydroxyphenyl]-1,1,1,5,5,5-hexafluoro-4-hydroxypentan-2-one (CID 102403422) is 4-[4-(dimethylamino)-2-hydroxyphenyl]-1,1,1,5,5,5-hexafluoro-4-hydroxypentan-2-one.
What is the SMILES notation for 4-[4-(dimethylamino)-2-hydroxyphenyl]-1,1,1,5,5,5-hexafluoro-4-hydroxypentan-2-one?
The canonical SMILES for 4-[4-(dimethylamino)-2-hydroxyphenyl]-1,1,1,5,5,5-hexafluoro-4-hydroxypentan-2-one is CN(C)c1ccc(C(O)(CC(=O)C(F)(F)F)C(F)(F)F)c(O)c1.
What is the InChIKey of 4-[4-(dimethylamino)-2-hydroxyphenyl]-1,1,1,5,5,5-hexafluoro-4-hydroxypentan-2-one?
The InChIKey is OACCOPRHHXOCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F6NO3/c1-20(2)7-3-4-8(9(21)5-7)11(23,13(17,18)19)6-10(22)12(14,15)16/h3-5,21,23H,6H2,1-2H3.
What are the key properties of 4-[4-(dimethylamino)-2-hydroxyphenyl]-1,1,1,5,5,5-hexafluoro-4-hydroxypentan-2-one?
4-[4-(dimethylamino)-2-hydroxyphenyl]-1,1,1,5,5,5-hexafluoro-4-hydroxypentan-2-one has a molecular weight of 345.24 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)-2-hydroxyphenyl]-1,1,1,5,5,5-hexafluoro-4-hydroxypentan-2-one is sourced from PubChem (CID 102403422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).