(1S,3E,4R)-3-[2-(2,5-difluorophenyl)-2-oxoethylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C18H18F2O2 — CID 67364808

IUPAC(1S,3E,4R)-3-[2-(2,5-difluorophenyl)-2-oxoethylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C/C(=O)c1cc(F)ccc1F
InChIInChI=1S/C18H18F2O2/c1-17(2)13-6-7-18(17,3)16(22)11(13)9-15(21)12-8-10(19)4-5-14(12)20/h4-5,8-9,13H,6-7H2,1-3H3/b11-9+/t13-,18+/m0/s1
InChIKeyAUQZDDUBWXANMS-VIKMJRFMSA-N
MW304.34 g/mol
LogP4.10
Rot. Bonds2

About (1S,3E,4R)-3-[2-(2,5-difluorophenyl)-2-oxoethylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

(1S,3E,4R)-3-[2-(2,5-difluorophenyl)-2-oxoethylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 67364808) has the molecular formula C18H18F2O2 and a molecular weight of 304.34 g/mol. Its IUPAC name is (1S,3E,4R)-3-[2-(2,5-difluorophenyl)-2-oxoethylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,3E,4R)-3-[2-(2,5-difluorophenyl)-2-oxoethylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID67364808
Molecular FormulaC18H18F2O2
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name(1S,3E,4R)-3-[2-(2,5-difluorophenyl)-2-oxoethylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C/C(=O)c1cc(F)ccc1F
InChIInChI=1S/C18H18F2O2/c1-17(2)13-6-7-18(17,3)16(22)11(13)9-15(21)12-8-10(19)4-5-14(12)20/h4-5,8-9,13H,6-7H2,1-3H3/b11-9+/t13-,18+/m0/s1
InChIKeyAUQZDDUBWXANMS-VIKMJRFMSA-N
XLogP4.10
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1S,3E,4R)-3-[2-(2,5-difluorophenyl)-2-oxoethylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,3E,4R)-3-[2-(2,5-difluorophenyl)-2-oxoethylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 67364808) is (1S,3E,4R)-3-[2-(2,5-difluorophenyl)-2-oxoethylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,3E,4R)-3-[2-(2,5-difluorophenyl)-2-oxoethylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,3E,4R)-3-[2-(2,5-difluorophenyl)-2-oxoethylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C/C(=O)c1cc(F)ccc1F.
What is the InChIKey of (1S,3E,4R)-3-[2-(2,5-difluorophenyl)-2-oxoethylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is AUQZDDUBWXANMS-VIKMJRFMSA-N. The full InChI is InChI=1S/C18H18F2O2/c1-17(2)13-6-7-18(17,3)16(22)11(13)9-15(21)12-8-10(19)4-5-14(12)20/h4-5,8-9,13H,6-7H2,1-3H3/b11-9+/t13-,18+/m0/s1.
What are the key properties of (1S,3E,4R)-3-[2-(2,5-difluorophenyl)-2-oxoethylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
(1S,3E,4R)-3-[2-(2,5-difluorophenyl)-2-oxoethylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 304.34 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3E,4R)-3-[2-(2,5-difluorophenyl)-2-oxoethylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 67364808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).