2,3-difluoro-1-(methoxymethoxy)-4-phenylbicyclo[2.2.2]oct-2-ene

C16H18F2O2 — CID 59481098

IUPAC2,3-difluoro-1-(methoxymethoxy)-4-phenylbicyclo[2.2.2]oct-2-ene
SMILESCOCOC12CCC(c3ccccc3)(CC1)C(F)=C2F
InChIInChI=1S/C16H18F2O2/c1-19-11-20-16-9-7-15(8-10-16,13(17)14(16)18)12-5-3-2-4-6-12/h2-6H,7-11H2,1H3
InChIKeyOPTYJGLTZLRWNY-UHFFFAOYSA-N
MW280.31 g/mol
LogP4.02
Rot. Bonds4

About 2,3-difluoro-1-(methoxymethoxy)-4-phenylbicyclo[2.2.2]oct-2-ene

2,3-difluoro-1-(methoxymethoxy)-4-phenylbicyclo[2.2.2]oct-2-ene (PubChem CID 59481098) has the molecular formula C16H18F2O2 and a molecular weight of 280.31 g/mol. Its IUPAC name is 2,3-difluoro-1-(methoxymethoxy)-4-phenylbicyclo[2.2.2]oct-2-ene.

Molecular Properties

Compound Name2,3-difluoro-1-(methoxymethoxy)-4-phenylbicyclo[2.2.2]oct-2-ene
PubChem CID59481098
Molecular FormulaC16H18F2O2
Molecular Weight280.31 g/mol
Exact Mass280.13
IUPAC Name2,3-difluoro-1-(methoxymethoxy)-4-phenylbicyclo[2.2.2]oct-2-ene
SMILESCOCOC12CCC(c3ccccc3)(CC1)C(F)=C2F
InChIInChI=1S/C16H18F2O2/c1-19-11-20-16-9-7-15(8-10-16,13(17)14(16)18)12-5-3-2-4-6-12/h2-6H,7-11H2,1H3
InChIKeyOPTYJGLTZLRWNY-UHFFFAOYSA-N
XLogP4.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

30,33,45-tris(methoxymethoxy)-2,5,14,17,42-pentamethylhexadecacyclo[56.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37.238,41.242,45.246,49.250,53.254,57]nonaconta-1(60),6(88),7,9(87),10(86),11,13(85),18(82),19,21(81),22(80),23,25(79),26(78),27,29(77),34,36,38,40,46,48,50,52,54,56,58,61,63,65,67,71,73-tritriacontaene
CID 89408227
5,18,21,30,33,42-hexakis(methoxymethoxy)-2,45-dimethyltetradecacyclo[48.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37.238,41.242,45.246,49]octaheptaconta-1(52),6(76),7,9(75),10(74),11,13(73),14(72),15,17(71),22(68),23,25(67),26(66),27,29(65),34,36,38,40,46,48,50,53,55,59,61-heptacosaene;undecacyclo[36.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37]hexaconta-1(40),2(60),3,5(59),6(58),7,9(57),10(56),11,13(55),14(54),15,17(53),18(52),19,21(51),22,24,26,28,30,32,34,36,38,41,43,45,47,49-triacontaene
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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-(methoxymethoxy)-4-phenylbicyclo[2.2.2]oct-2-ene?
The IUPAC name of 2,3-difluoro-1-(methoxymethoxy)-4-phenylbicyclo[2.2.2]oct-2-ene (CID 59481098) is 2,3-difluoro-1-(methoxymethoxy)-4-phenylbicyclo[2.2.2]oct-2-ene.
What is the SMILES notation for 2,3-difluoro-1-(methoxymethoxy)-4-phenylbicyclo[2.2.2]oct-2-ene?
The canonical SMILES for 2,3-difluoro-1-(methoxymethoxy)-4-phenylbicyclo[2.2.2]oct-2-ene is COCOC12CCC(c3ccccc3)(CC1)C(F)=C2F.
What is the InChIKey of 2,3-difluoro-1-(methoxymethoxy)-4-phenylbicyclo[2.2.2]oct-2-ene?
The InChIKey is OPTYJGLTZLRWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2O2/c1-19-11-20-16-9-7-15(8-10-16,13(17)14(16)18)12-5-3-2-4-6-12/h2-6H,7-11H2,1H3.
What are the key properties of 2,3-difluoro-1-(methoxymethoxy)-4-phenylbicyclo[2.2.2]oct-2-ene?
2,3-difluoro-1-(methoxymethoxy)-4-phenylbicyclo[2.2.2]oct-2-ene has a molecular weight of 280.31 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-(methoxymethoxy)-4-phenylbicyclo[2.2.2]oct-2-ene is sourced from PubChem (CID 59481098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).