(3E)-3-[1-[3-(2,4-difluorophenyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one

C20H18F3NO — CID 126661146

IUPAC(3E)-3-[1-[3-(2,4-difluorophenyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one
SMILESC/C(=C1/CCCNC1=O)c1cc(F)cc(-c2ccc(F)cc2F)c1C
InChIInChI=1S/C20H18F3NO/c1-11(15-4-3-7-24-20(15)25)17-8-14(22)9-18(12(17)2)16-6-5-13(21)10-19(16)23/h5-6,8-10H,3-4,7H2,1-2H3,(H,24,25)/b15-11+
InChIKeyUPIMLMWXSYQCJZ-RVDMUPIBSA-N
MW345.36 g/mol
LogP4.76
Rot. Bonds2

About (3E)-3-[1-[3-(2,4-difluorophenyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one

(3E)-3-[1-[3-(2,4-difluorophenyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one (PubChem CID 126661146) has the molecular formula C20H18F3NO and a molecular weight of 345.36 g/mol. Its IUPAC name is (3E)-3-[1-[3-(2,4-difluorophenyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one.

Molecular Properties

Compound Name(3E)-3-[1-[3-(2,4-difluorophenyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one
PubChem CID126661146
Molecular FormulaC20H18F3NO
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name(3E)-3-[1-[3-(2,4-difluorophenyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one
SMILESC/C(=C1/CCCNC1=O)c1cc(F)cc(-c2ccc(F)cc2F)c1C
InChIInChI=1S/C20H18F3NO/c1-11(15-4-3-7-24-20(15)25)17-8-14(22)9-18(12(17)2)16-6-5-13(21)10-19(16)23/h5-6,8-10H,3-4,7H2,1-2H3,(H,24,25)/b15-11+
InChIKeyUPIMLMWXSYQCJZ-RVDMUPIBSA-N
XLogP4.76
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[1-[3-(2,4-difluorophenyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one?
The IUPAC name of (3E)-3-[1-[3-(2,4-difluorophenyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one (CID 126661146) is (3E)-3-[1-[3-(2,4-difluorophenyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one.
What is the SMILES notation for (3E)-3-[1-[3-(2,4-difluorophenyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one?
The canonical SMILES for (3E)-3-[1-[3-(2,4-difluorophenyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one is C/C(=C1/CCCNC1=O)c1cc(F)cc(-c2ccc(F)cc2F)c1C.
What is the InChIKey of (3E)-3-[1-[3-(2,4-difluorophenyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one?
The InChIKey is UPIMLMWXSYQCJZ-RVDMUPIBSA-N. The full InChI is InChI=1S/C20H18F3NO/c1-11(15-4-3-7-24-20(15)25)17-8-14(22)9-18(12(17)2)16-6-5-13(21)10-19(16)23/h5-6,8-10H,3-4,7H2,1-2H3,(H,24,25)/b15-11+.
What are the key properties of (3E)-3-[1-[3-(2,4-difluorophenyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one?
(3E)-3-[1-[3-(2,4-difluorophenyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one has a molecular weight of 345.36 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[1-[3-(2,4-difluorophenyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one is sourced from PubChem (CID 126661146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).