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

C18H25F3O4 — CID 71012789

IUPAC2-O-cyclohexyl 3-O-(1,1,3-trifluoropropan-2-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESO=C(OC1CCCCC1)C1C2CCC(C2)C1C(=O)OC(CF)C(F)F
InChIInChI=1S/C18H25F3O4/c19-9-13(16(20)21)25-18(23)15-11-7-6-10(8-11)14(15)17(22)24-12-4-2-1-3-5-12/h10-16H,1-9H2
InChIKeyXLSRUCIPORUKGV-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.67
Rot. Bonds6

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

2-O-cyclohexyl 3-O-(1,1,3-trifluoropropan-2-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 71012789) has the molecular formula C18H25F3O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-O-cyclohexyl 3-O-(1,1,3-trifluoropropan-2-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-cyclohexyl 3-O-(1,1,3-trifluoropropan-2-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID71012789
Molecular FormulaC18H25F3O4
Molecular Weight362.39 g/mol
Exact Mass362.17
IUPAC Name2-O-cyclohexyl 3-O-(1,1,3-trifluoropropan-2-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESO=C(OC1CCCCC1)C1C2CCC(C2)C1C(=O)OC(CF)C(F)F
InChIInChI=1S/C18H25F3O4/c19-9-13(16(20)21)25-18(23)15-11-7-6-10(8-11)14(15)17(22)24-12-4-2-1-3-5-12/h10-16H,1-9H2
InChIKeyXLSRUCIPORUKGV-UHFFFAOYSA-N
XLogP3.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.67
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-(1,1,3-trifluoropropan-2-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of 2-O-cyclohexyl 3-O-(1,1,3-trifluoropropan-2-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 71012789) is 2-O-cyclohexyl 3-O-(1,1,3-trifluoropropan-2-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for 2-O-cyclohexyl 3-O-(1,1,3-trifluoropropan-2-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for 2-O-cyclohexyl 3-O-(1,1,3-trifluoropropan-2-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate is O=C(OC1CCCCC1)C1C2CCC(C2)C1C(=O)OC(CF)C(F)F.
What is the InChIKey of 2-O-cyclohexyl 3-O-(1,1,3-trifluoropropan-2-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is XLSRUCIPORUKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3O4/c19-9-13(16(20)21)25-18(23)15-11-7-6-10(8-11)14(15)17(22)24-12-4-2-1-3-5-12/h10-16H,1-9H2.
What are the key properties of 2-O-cyclohexyl 3-O-(1,1,3-trifluoropropan-2-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate?
2-O-cyclohexyl 3-O-(1,1,3-trifluoropropan-2-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 362.39 g/mol, XLogP of 3.67, 6 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-(1,1,3-trifluoropropan-2-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 71012789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).