CID 158016957

C75H129F8O10Rf6-3 — CID 158016957

IUPAC—
SMILESCC.CC.CC.CC.CC.CC(C)(C)OC(=O)C1(C(F)(F)F)CC2CCC1C2.CC(C)(C)OC(=O)C1(F)CC2CCC1C2.C[C-]1C2CCC(C2)C1(C(=O)OC(C)(C)C)C(F)(F)F.C[C-]1C2CCC(C2)C1(F)C(=O)OC(C)(C)C.C[C-]1C2CCC(C2)C1C(=O)OC(C)(C)C.[Rf].[Rf].[Rf].[Rf].[Rf].[Rf]
InChIInChI=1S/C14H20F3O2.C13H19F3O2.C13H20FO2.C13H21O2.C12H19FO2.5C2H6.6Rf/c1-8-9-5-6-10(7-9)13(8,14(15,16)17)11(18)19-12(2,3)4;1-11(2,3)18-10(17)12(13(14,15)16)7-8-4-5-9(12)6-8;1-8-9-5-6-10(7-9)13(8,14)11(15)16-12(2,3)4;1-8-9-5-6-10(7-9)11(8)12(14)15-13(2,3)4;1-11(2,3)15-10(14)12(13)7-8-4-5-9(12)6-8;5*1-2;;;;;;/h9-10H,5-7H2,1-4H3;8-9H,4-7H2,1-3H3;9-10H,5-7H2,1-4H3;9-11H,5-7H2,1-4H3;8-9H,4-7H2,1-3H3;5*1-2H3;;;;;;/q-1;;2*-1;;;;;;;;;;;;
InChIKeyZJNVDRUHPNAUTA-UHFFFAOYSA-N
MW2944.83 g/mol
LogP21.61
Rot. Bonds5

About CID 158016957

CID 158016957 (PubChem CID 158016957) has the molecular formula C75H129F8O10Rf6-3 and a molecular weight of 2944.83 g/mol.

Molecular Properties

Compound NameCID 158016957
PubChem CID158016957
Molecular FormulaC75H129F8O10Rf6-3
Molecular Weight2944.83 g/mol
Exact Mass2944.68
IUPAC Name—
SMILESCC.CC.CC.CC.CC.CC(C)(C)OC(=O)C1(C(F)(F)F)CC2CCC1C2.CC(C)(C)OC(=O)C1(F)CC2CCC1C2.C[C-]1C2CCC(C2)C1(C(=O)OC(C)(C)C)C(F)(F)F.C[C-]1C2CCC(C2)C1(F)C(=O)OC(C)(C)C.C[C-]1C2CCC(C2)C1C(=O)OC(C)(C)C.[Rf].[Rf].[Rf].[Rf].[Rf].[Rf]
InChIInChI=1S/C14H20F3O2.C13H19F3O2.C13H20FO2.C13H21O2.C12H19FO2.5C2H6.6Rf/c1-8-9-5-6-10(7-9)13(8,14(15,16)17)11(18)19-12(2,3)4;1-11(2,3)18-10(17)12(13(14,15)16)7-8-4-5-9(12)6-8;1-8-9-5-6-10(7-9)13(8,14)11(15)16-12(2,3)4;1-8-9-5-6-10(7-9)11(8)12(14)15-13(2,3)4;1-11(2,3)15-10(14)12(13)7-8-4-5-9(12)6-8;5*1-2;;;;;;/h9-10H,5-7H2,1-4H3;8-9H,4-7H2,1-3H3;9-10H,5-7H2,1-4H3;9-11H,5-7H2,1-4H3;8-9H,4-7H2,1-3H3;5*1-2H3;;;;;;/q-1;;2*-1;;;;;;;;;;;;
InChIKeyZJNVDRUHPNAUTA-UHFFFAOYSA-N
XLogP21.61
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002944.83
LogP ≤ 521.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-fluorobicyclo[2.2.1]heptane-2-carboxylate
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tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;triethoxy(methyl)silane
CID 160615125
tert-butyl 6-[dimethoxy(methyl)silyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 59734884
tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl] carbonate
CID 58205797
(1R,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]heptan-2-ol
CID 101087831
CID 58699690
CID 58699690
tert-butyl bicyclo[2.2.1]heptane-2-carboxylate;ethane
CID 91480700
tert-butyl 3,3-difluoro-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 58818750
2-[1-fluoro-5-hydroperoxy-3,4-dimethyl-5-(2-methyl-2-adamantyl)pentan-2-yl]oxyethyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 58779921
tert-butyl 2,2-difluoro-5-hydroxycyclohexane-1-carboxylate
CID 57058666
tert-butyl (1R,5S)-3-aminobicyclo[3.2.1]octane-8-carboxylate
CID 155486891
tert-butyl (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylate
CID 138393835

Frequently Asked Questions

What is the IUPAC name of CID 158016957?
The IUPAC name of CID 158016957 (CID 158016957) is not available.
What is the SMILES notation for CID 158016957?
The canonical SMILES for CID 158016957 is CC.CC.CC.CC.CC.CC(C)(C)OC(=O)C1(C(F)(F)F)CC2CCC1C2.CC(C)(C)OC(=O)C1(F)CC2CCC1C2.C[C-]1C2CCC(C2)C1(C(=O)OC(C)(C)C)C(F)(F)F.C[C-]1C2CCC(C2)C1(F)C(=O)OC(C)(C)C.C[C-]1C2CCC(C2)C1C(=O)OC(C)(C)C.[Rf].[Rf].[Rf].[Rf].[Rf].[Rf].
What is the InChIKey of CID 158016957?
The InChIKey is ZJNVDRUHPNAUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3O2.C13H19F3O2.C13H20FO2.C13H21O2.C12H19FO2.5C2H6.6Rf/c1-8-9-5-6-10(7-9)13(8,14(15,16)17)11(18)19-12(2,3)4;1-11(2,3)18-10(17)12(13(14,15)16)7-8-4-5-9(12)6-8;1-8-9-5-6-10(7-9)13(8,14)11(15)16-12(2,3)4;1-8-9-5-6-10(7-9)11(8)12(14)15-13(2,3)4;1-11(2,3)15-10(14)12(13)7-8-4-5-9(12)6-8;5*1-2;;;;;;/h9-10H,5-7H2,1-4H3;8-9H,4-7H2,1-3H3;9-10H,5-7H2,1-4H3;9-11H,5-7H2,1-4H3;8-9H,4-7H2,1-3H3;5*1-2H3;;;;;;/q-1;;2*-1;;;;;;;;;;;;.
What are the key properties of CID 158016957?
CID 158016957 has a molecular weight of 2944.83 g/mol, XLogP of 21.61, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158016957 is sourced from PubChem (CID 158016957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).