(7E)-4,4-difluoro-7-hydroxy-8-(2,4,6-trimethylphenyl)-2,3,5,6-tetrahydro-1H-azonin-9-one

C17H21F2NO2 — CID 162590688

IUPAC(7E)-4,4-difluoro-7-hydroxy-8-(2,4,6-trimethylphenyl)-2,3,5,6-tetrahydro-1H-azonin-9-one
SMILESCc1cc(C)c(/C2=C(\O)CCC(F)(F)CCNC2=O)c(C)c1
InChIInChI=1S/C17H21F2NO2/c1-10-8-11(2)14(12(3)9-10)15-13(21)4-5-17(18,19)6-7-20-16(15)22/h8-9,21H,4-7H2,1-3H3,(H,20,22)/b15-13+
InChIKeyJPNCGFXXAIEPCH-FYWRMAATSA-N
MW309.36 g/mol
LogP3.82
Rot. Bonds1

About (7E)-4,4-difluoro-7-hydroxy-8-(2,4,6-trimethylphenyl)-2,3,5,6-tetrahydro-1H-azonin-9-one

(7E)-4,4-difluoro-7-hydroxy-8-(2,4,6-trimethylphenyl)-2,3,5,6-tetrahydro-1H-azonin-9-one (PubChem CID 162590688) has the molecular formula C17H21F2NO2 and a molecular weight of 309.36 g/mol. Its IUPAC name is (7E)-4,4-difluoro-7-hydroxy-8-(2,4,6-trimethylphenyl)-2,3,5,6-tetrahydro-1H-azonin-9-one.

Molecular Properties

Compound Name(7E)-4,4-difluoro-7-hydroxy-8-(2,4,6-trimethylphenyl)-2,3,5,6-tetrahydro-1H-azonin-9-one
PubChem CID162590688
Molecular FormulaC17H21F2NO2
Molecular Weight309.36 g/mol
Exact Mass309.15
IUPAC Name(7E)-4,4-difluoro-7-hydroxy-8-(2,4,6-trimethylphenyl)-2,3,5,6-tetrahydro-1H-azonin-9-one
SMILESCc1cc(C)c(/C2=C(\O)CCC(F)(F)CCNC2=O)c(C)c1
InChIInChI=1S/C17H21F2NO2/c1-10-8-11(2)14(12(3)9-10)15-13(21)4-5-17(18,19)6-7-20-16(15)22/h8-9,21H,4-7H2,1-3H3,(H,20,22)/b15-13+
InChIKeyJPNCGFXXAIEPCH-FYWRMAATSA-N
XLogP3.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7E)-4,4-difluoro-7-hydroxy-8-(2,4,6-trimethylphenyl)-2,3,5,6-tetrahydro-1H-azonin-9-one?
The IUPAC name of (7E)-4,4-difluoro-7-hydroxy-8-(2,4,6-trimethylphenyl)-2,3,5,6-tetrahydro-1H-azonin-9-one (CID 162590688) is (7E)-4,4-difluoro-7-hydroxy-8-(2,4,6-trimethylphenyl)-2,3,5,6-tetrahydro-1H-azonin-9-one.
What is the SMILES notation for (7E)-4,4-difluoro-7-hydroxy-8-(2,4,6-trimethylphenyl)-2,3,5,6-tetrahydro-1H-azonin-9-one?
The canonical SMILES for (7E)-4,4-difluoro-7-hydroxy-8-(2,4,6-trimethylphenyl)-2,3,5,6-tetrahydro-1H-azonin-9-one is Cc1cc(C)c(/C2=C(\O)CCC(F)(F)CCNC2=O)c(C)c1.
What is the InChIKey of (7E)-4,4-difluoro-7-hydroxy-8-(2,4,6-trimethylphenyl)-2,3,5,6-tetrahydro-1H-azonin-9-one?
The InChIKey is JPNCGFXXAIEPCH-FYWRMAATSA-N. The full InChI is InChI=1S/C17H21F2NO2/c1-10-8-11(2)14(12(3)9-10)15-13(21)4-5-17(18,19)6-7-20-16(15)22/h8-9,21H,4-7H2,1-3H3,(H,20,22)/b15-13+.
What are the key properties of (7E)-4,4-difluoro-7-hydroxy-8-(2,4,6-trimethylphenyl)-2,3,5,6-tetrahydro-1H-azonin-9-one?
(7E)-4,4-difluoro-7-hydroxy-8-(2,4,6-trimethylphenyl)-2,3,5,6-tetrahydro-1H-azonin-9-one has a molecular weight of 309.36 g/mol, XLogP of 3.82, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-4,4-difluoro-7-hydroxy-8-(2,4,6-trimethylphenyl)-2,3,5,6-tetrahydro-1H-azonin-9-one is sourced from PubChem (CID 162590688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).