1,1,1,2,3,3,3-heptafluoropropan-2-yl hypofluorite;[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;3,3,3-trifluoropropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C38H44F22O5 — CID 91078261

IUPAC1,1,1,2,3,3,3-heptafluoropropan-2-yl hypofluorite;[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;3,3,3-trifluoropropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C(C)C2CC1C1C3CC(C(=O)OCCC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(C3)C21.CC1C2CC(C(=O)OCCC(F)(F)F)C(C2)C1C.FOC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H25F11O2.C13H19F3O2.C3F8O/c1-8-9(2)12-7-11(8)15-10-5-13(16(12)15)14(6-10)17(34)35-4-3-18(23,24)20(26,27)19(25,21(28,29)30)22(31,32)33;1-7-8(2)10-5-9(7)6-11(10)12(17)18-4-3-13(14,15)16;4-1(12-11,2(5,6)7)3(8,9)10/h8-16H,3-7H2,1-2H3;7-11H,3-6H2,1-2H3;
InChIKeyPXFGPAUMMUBEEM-UHFFFAOYSA-N
MW998.72 g/mol
LogP12.92
Rot. Bonds10

About 1,1,1,2,3,3,3-heptafluoropropan-2-yl hypofluorite;[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;3,3,3-trifluoropropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

1,1,1,2,3,3,3-heptafluoropropan-2-yl hypofluorite;[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;3,3,3-trifluoropropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 91078261) has the molecular formula C38H44F22O5 and a molecular weight of 998.72 g/mol. Its IUPAC name is 1,1,1,2,3,3,3-heptafluoropropan-2-yl hypofluorite;[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;3,3,3-trifluoropropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name1,1,1,2,3,3,3-heptafluoropropan-2-yl hypofluorite;[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;3,3,3-trifluoropropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID91078261
Molecular FormulaC38H44F22O5
Molecular Weight998.72 g/mol
Exact Mass998.28
IUPAC Name1,1,1,2,3,3,3-heptafluoropropan-2-yl hypofluorite;[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;3,3,3-trifluoropropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C(C)C2CC1C1C3CC(C(=O)OCCC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(C3)C21.CC1C2CC(C(=O)OCCC(F)(F)F)C(C2)C1C.FOC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H25F11O2.C13H19F3O2.C3F8O/c1-8-9(2)12-7-11(8)15-10-5-13(16(12)15)14(6-10)17(34)35-4-3-18(23,24)20(26,27)19(25,21(28,29)30)22(31,32)33;1-7-8(2)10-5-9(7)6-11(10)12(17)18-4-3-13(14,15)16;4-1(12-11,2(5,6)7)3(8,9)10/h8-16H,3-7H2,1-2H3;7-11H,3-6H2,1-2H3;
InChIKeyPXFGPAUMMUBEEM-UHFFFAOYSA-N
XLogP12.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500998.72
LogP ≤ 512.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1,1,1,2,3,3,3-heptafluoropropan-2-yl hypofluorite;[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;3,3,3-trifluoropropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,3,3,3-heptafluoropropan-2-yl hypofluorite;[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;3,3,3-trifluoropropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 1,1,1,2,3,3,3-heptafluoropropan-2-yl hypofluorite;[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;3,3,3-trifluoropropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 91078261) is 1,1,1,2,3,3,3-heptafluoropropan-2-yl hypofluorite;[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;3,3,3-trifluoropropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 1,1,1,2,3,3,3-heptafluoropropan-2-yl hypofluorite;[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;3,3,3-trifluoropropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 1,1,1,2,3,3,3-heptafluoropropan-2-yl hypofluorite;[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;3,3,3-trifluoropropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1C(C)C2CC1C1C3CC(C(=O)OCCC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(C3)C21.CC1C2CC(C(=O)OCCC(F)(F)F)C(C2)C1C.FOC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,3,3,3-heptafluoropropan-2-yl hypofluorite;[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;3,3,3-trifluoropropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is PXFGPAUMMUBEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F11O2.C13H19F3O2.C3F8O/c1-8-9(2)12-7-11(8)15-10-5-13(16(12)15)14(6-10)17(34)35-4-3-18(23,24)20(26,27)19(25,21(28,29)30)22(31,32)33;1-7-8(2)10-5-9(7)6-11(10)12(17)18-4-3-13(14,15)16;4-1(12-11,2(5,6)7)3(8,9)10/h8-16H,3-7H2,1-2H3;7-11H,3-6H2,1-2H3;.
What are the key properties of 1,1,1,2,3,3,3-heptafluoropropan-2-yl hypofluorite;[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;3,3,3-trifluoropropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
1,1,1,2,3,3,3-heptafluoropropan-2-yl hypofluorite;[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;3,3,3-trifluoropropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 998.72 g/mol, XLogP of 12.92, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,3,3,3-heptafluoropropan-2-yl hypofluorite;[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;3,3,3-trifluoropropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 91078261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).