2-O-cyclohexyl 3-O-(1,1,1,3,3-pentafluoropropan-2-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate

C18H23F5O4 — CID 58436106

IUPAC2-O-cyclohexyl 3-O-(1,1,1,3,3-pentafluoropropan-2-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESO=C(OC1CCCCC1)C1C2CCC(C2)C1C(=O)OC(C(F)F)C(F)(F)F
InChIInChI=1S/C18H23F5O4/c19-15(20)14(18(21,22)23)27-17(25)13-10-7-6-9(8-10)12(13)16(24)26-11-4-2-1-3-5-11/h9-15H,1-8H2
InChIKeyXFWGODYTYIGQHS-UHFFFAOYSA-N
MW398.37 g/mol
LogP4.26
Rot. Bonds5

About 2-O-cyclohexyl 3-O-(1,1,1,3,3-pentafluoropropan-2-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate

2-O-cyclohexyl 3-O-(1,1,1,3,3-pentafluoropropan-2-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 58436106) has the molecular formula C18H23F5O4 and a molecular weight of 398.37 g/mol. Its IUPAC name is 2-O-cyclohexyl 3-O-(1,1,1,3,3-pentafluoropropan-2-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-cyclohexyl 3-O-(1,1,1,3,3-pentafluoropropan-2-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID58436106
Molecular FormulaC18H23F5O4
Molecular Weight398.37 g/mol
Exact Mass398.15
IUPAC Name2-O-cyclohexyl 3-O-(1,1,1,3,3-pentafluoropropan-2-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESO=C(OC1CCCCC1)C1C2CCC(C2)C1C(=O)OC(C(F)F)C(F)(F)F
InChIInChI=1S/C18H23F5O4/c19-15(20)14(18(21,22)23)27-17(25)13-10-7-6-9(8-10)12(13)16(24)26-11-4-2-1-3-5-11/h9-15H,1-8H2
InChIKeyXFWGODYTYIGQHS-UHFFFAOYSA-N
XLogP4.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-O-cyclohexyl 3-O-(1,1,1,3,3-pentafluoropropan-2-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of 2-O-cyclohexyl 3-O-(1,1,1,3,3-pentafluoropropan-2-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 58436106) is 2-O-cyclohexyl 3-O-(1,1,1,3,3-pentafluoropropan-2-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for 2-O-cyclohexyl 3-O-(1,1,1,3,3-pentafluoropropan-2-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for 2-O-cyclohexyl 3-O-(1,1,1,3,3-pentafluoropropan-2-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate is O=C(OC1CCCCC1)C1C2CCC(C2)C1C(=O)OC(C(F)F)C(F)(F)F.
What is the InChIKey of 2-O-cyclohexyl 3-O-(1,1,1,3,3-pentafluoropropan-2-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is XFWGODYTYIGQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F5O4/c19-15(20)14(18(21,22)23)27-17(25)13-10-7-6-9(8-10)12(13)16(24)26-11-4-2-1-3-5-11/h9-15H,1-8H2.
What are the key properties of 2-O-cyclohexyl 3-O-(1,1,1,3,3-pentafluoropropan-2-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate?
2-O-cyclohexyl 3-O-(1,1,1,3,3-pentafluoropropan-2-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 398.37 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-cyclohexyl 3-O-(1,1,1,3,3-pentafluoropropan-2-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 58436106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).