bicyclo[2.2.1]heptane-2-carboxylic acid;3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol;4-butan-2-ylphenol;4-butylphenol;1-(4-butylphenyl)-2-methylpropan-2-ol;methane;2-methylpentanoic acid;2-methyl-1-(4-propylphenyl)propan-2-ol;pentanoic acid;pentan-2-ol;propane;4-propylphenol;1,1,1-trifluoro-2-methylhexan-2-ol;2-(trifluoromethyl)pentanoic acid;1,1,1-trifluoro-2-methylpentan-2-ol

C143H273F15O18 — CID 157190339

IUPACbicyclo[2.2.1]heptane-2-carboxylic acid;3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol;4-butan-2-ylphenol;4-butylphenol;1-(4-butylphenyl)-2-methylpropan-2-ol;methane;2-methylpentanoic acid;2-methyl-1-(4-propylphenyl)propan-2-ol;pentanoic acid;pentan-2-ol;propane;4-propylphenol;1,1,1-trifluoro-2-methylhexan-2-ol;2-(trifluoromethyl)pentanoic acid;1,1,1-trifluoro-2-methylpentan-2-ol
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(O)(C1CC2CCC1C2)C(F)(F)F.CC(O)(CC1CC2CCC1C2)C(F)(F)F.CCC.CCC.CCC.CCC(C)c1ccc(O)cc1.CCCC(C(=O)O)C(F)(F)F.CCCC(C)(O)C(F)(F)F.CCCC(C)C(=O)O.CCCC(C)O.CCCCC(=O)O.CCCCC(C)(O)C(F)(F)F.CCCCc1ccc(CC(C)(C)O)cc1.CCCCc1ccc(O)cc1.CCCc1ccc(CC(C)(C)O)cc1.CCCc1ccc(O)cc1.O=C(O)C1CC2CCC1C2
InChIInChI=1S/C14H22O.C13H20O.C11H17F3O.C10H15F3O.2C10H14O.C9H12O.C8H12O2.C7H13F3O.C6H9F3O2.C6H11F3O.C6H12O2.C5H10O2.C5H12O.3C3H8.14CH4/c1-4-5-6-12-7-9-13(10-8-12)11-14(2,3)15;1-4-5-11-6-8-12(9-7-11)10-13(2,3)14;1-10(15,11(12,13)14)6-9-5-7-2-3-8(9)4-7;1-9(14,10(11,12)13)8-5-6-2-3-7(8)4-6;1-3-8(2)9-4-6-10(11)7-5-9;1-2-3-4-9-5-7-10(11)8-6-9;1-2-3-8-4-6-9(10)7-5-8;9-8(10)7-4-5-1-2-6(7)3-5;1-3-4-5-6(2,11)7(8,9)10;1-2-3-4(5(10)11)6(7,8)9;1-3-4-5(2,10)6(7,8)9;1-3-4-5(2)6(7)8;1-2-3-4-5(6)7;1-3-4-5(2)6;3*1-3-2;;;;;;;;;;;;;;/h7-10,15H,4-6,11H2,1-3H3;6-9,14H,4-5,10H2,1-3H3;7-9,15H,2-6H2,1H3;6-8,14H,2-5H2,1H3;4-8,11H,3H2,1-2H3;5-8,11H,2-4H2,1H3;4-7,10H,2-3H2,1H3;5-7H,1-4H2,(H,9,10);11H,3-5H2,1-2H3;4H,2-3H2,1H3,(H,10,11);10H,3-4H2,1-2H3;5H,3-4H2,1-2H3,(H,7,8);2-4H2,1H3,(H,6,7);5-6H,3-4H2,1-2H3;3*3H2,1-2H3;14*1H4
InChIKeyAPPVKDUZDXKRNL-UHFFFAOYSA-N
MW2565.71 g/mol
LogP45.38
Rot. Bonds36

About bicyclo[2.2.1]heptane-2-carboxylic acid;3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol;4-butan-2-ylphenol;4-butylphenol;1-(4-butylphenyl)-2-methylpropan-2-ol;methane;2-methylpentanoic acid;2-methyl-1-(4-propylphenyl)propan-2-ol;pentanoic acid;pentan-2-ol;propane;4-propylphenol;1,1,1-trifluoro-2-methylhexan-2-ol;2-(trifluoromethyl)pentanoic acid;1,1,1-trifluoro-2-methylpentan-2-ol

bicyclo[2.2.1]heptane-2-carboxylic acid;3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol;4-butan-2-ylphenol;4-butylphenol;1-(4-butylphenyl)-2-methylpropan-2-ol;methane;2-methylpentanoic acid;2-methyl-1-(4-propylphenyl)propan-2-ol;pentanoic acid;pentan-2-ol;propane;4-propylphenol;1,1,1-trifluoro-2-methylhexan-2-ol;2-(trifluoromethyl)pentanoic acid;1,1,1-trifluoro-2-methylpentan-2-ol (PubChem CID 157190339) has the molecular formula C143H273F15O18 and a molecular weight of 2565.71 g/mol. Its IUPAC name is bicyclo[2.2.1]heptane-2-carboxylic acid;3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol;4-butan-2-ylphenol;4-butylphenol;1-(4-butylphenyl)-2-methylpropan-2-ol;methane;2-methylpentanoic acid;2-methyl-1-(4-propylphenyl)propan-2-ol;pentanoic acid;pentan-2-ol;propane;4-propylphenol;1,1,1-trifluoro-2-methylhexan-2-ol;2-(trifluoromethyl)pentanoic acid;1,1,1-trifluoro-2-methylpentan-2-ol.

Molecular Properties

Compound Namebicyclo[2.2.1]heptane-2-carboxylic acid;3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol;4-butan-2-ylphenol;4-butylphenol;1-(4-butylphenyl)-2-methylpropan-2-ol;methane;2-methylpentanoic acid;2-methyl-1-(4-propylphenyl)propan-2-ol;pentanoic acid;pentan-2-ol;propane;4-propylphenol;1,1,1-trifluoro-2-methylhexan-2-ol;2-(trifluoromethyl)pentanoic acid;1,1,1-trifluoro-2-methylpentan-2-ol
PubChem CID157190339
Molecular FormulaC143H273F15O18
Molecular Weight2565.71 g/mol
Exact Mass2564.02
IUPAC Namebicyclo[2.2.1]heptane-2-carboxylic acid;3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol;4-butan-2-ylphenol;4-butylphenol;1-(4-butylphenyl)-2-methylpropan-2-ol;methane;2-methylpentanoic acid;2-methyl-1-(4-propylphenyl)propan-2-ol;pentanoic acid;pentan-2-ol;propane;4-propylphenol;1,1,1-trifluoro-2-methylhexan-2-ol;2-(trifluoromethyl)pentanoic acid;1,1,1-trifluoro-2-methylpentan-2-ol
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(O)(C1CC2CCC1C2)C(F)(F)F.CC(O)(CC1CC2CCC1C2)C(F)(F)F.CCC.CCC.CCC.CCC(C)c1ccc(O)cc1.CCCC(C(=O)O)C(F)(F)F.CCCC(C)(O)C(F)(F)F.CCCC(C)C(=O)O.CCCC(C)O.CCCCC(=O)O.CCCCC(C)(O)C(F)(F)F.CCCCc1ccc(CC(C)(C)O)cc1.CCCCc1ccc(O)cc1.CCCc1ccc(CC(C)(C)O)cc1.CCCc1ccc(O)cc1.O=C(O)C1CC2CCC1C2
InChIInChI=1S/C14H22O.C13H20O.C11H17F3O.C10H15F3O.2C10H14O.C9H12O.C8H12O2.C7H13F3O.C6H9F3O2.C6H11F3O.C6H12O2.C5H10O2.C5H12O.3C3H8.14CH4/c1-4-5-6-12-7-9-13(10-8-12)11-14(2,3)15;1-4-5-11-6-8-12(9-7-11)10-13(2,3)14;1-10(15,11(12,13)14)6-9-5-7-2-3-8(9)4-7;1-9(14,10(11,12)13)8-5-6-2-3-7(8)4-6;1-3-8(2)9-4-6-10(11)7-5-9;1-2-3-4-9-5-7-10(11)8-6-9;1-2-3-8-4-6-9(10)7-5-8;9-8(10)7-4-5-1-2-6(7)3-5;1-3-4-5-6(2,11)7(8,9)10;1-2-3-4(5(10)11)6(7,8)9;1-3-4-5(2,10)6(7,8)9;1-3-4-5(2)6(7)8;1-2-3-4-5(6)7;1-3-4-5(2)6;3*1-3-2;;;;;;;;;;;;;;/h7-10,15H,4-6,11H2,1-3H3;6-9,14H,4-5,10H2,1-3H3;7-9,15H,2-6H2,1H3;6-8,14H,2-5H2,1H3;4-8,11H,3H2,1-2H3;5-8,11H,2-4H2,1H3;4-7,10H,2-3H2,1H3;5-7H,1-4H2,(H,9,10);11H,3-5H2,1-2H3;4H,2-3H2,1H3,(H,10,11);10H,3-4H2,1-2H3;5H,3-4H2,1-2H3,(H,7,8);2-4H2,1H3,(H,6,7);5-6H,3-4H2,1-2H3;3*3H2,1-2H3;14*1H4
InChIKeyAPPVKDUZDXKRNL-UHFFFAOYSA-N
XLogP45.38
TPSA351.50 Ų
H-Bond Donors14
H-Bond Acceptors14
Rotatable Bonds36
Heavy Atoms176
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002565.71
LogP ≤ 545.38
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1014

Analyze bicyclo[2.2.1]heptane-2-carboxylic acid;3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol;4-butan-2-ylphenol;4-butylphenol;1-(4-butylphenyl)-2-methylpropan-2-ol;methane;2-methylpentanoic acid;2-methyl-1-(4-propylphenyl)propan-2-ol;pentanoic acid;pentan-2-ol;propane;4-propylphenol;1,1,1-trifluoro-2-methylhexan-2-ol;2-(trifluoromethyl)pentanoic acid;1,1,1-trifluoro-2-methylpentan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]heptane-2-carboxylic acid;3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol;4-butan-2-ylphenol;4-butylphenol;1-(4-butylphenyl)-2-methylpropan-2-ol;methane;2-methylpentanoic acid;2-methyl-1-(4-propylphenyl)propan-2-ol;pentanoic acid;pentan-2-ol;propane;4-propylphenol;1,1,1-trifluoro-2-methylhexan-2-ol;2-(trifluoromethyl)pentanoic acid;1,1,1-trifluoro-2-methylpentan-2-ol?
The IUPAC name of bicyclo[2.2.1]heptane-2-carboxylic acid;3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol;4-butan-2-ylphenol;4-butylphenol;1-(4-butylphenyl)-2-methylpropan-2-ol;methane;2-methylpentanoic acid;2-methyl-1-(4-propylphenyl)propan-2-ol;pentanoic acid;pentan-2-ol;propane;4-propylphenol;1,1,1-trifluoro-2-methylhexan-2-ol;2-(trifluoromethyl)pentanoic acid;1,1,1-trifluoro-2-methylpentan-2-ol (CID 157190339) is bicyclo[2.2.1]heptane-2-carboxylic acid;3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol;4-butan-2-ylphenol;4-butylphenol;1-(4-butylphenyl)-2-methylpropan-2-ol;methane;2-methylpentanoic acid;2-methyl-1-(4-propylphenyl)propan-2-ol;pentanoic acid;pentan-2-ol;propane;4-propylphenol;1,1,1-trifluoro-2-methylhexan-2-ol;2-(trifluoromethyl)pentanoic acid;1,1,1-trifluoro-2-methylpentan-2-ol.
What is the SMILES notation for bicyclo[2.2.1]heptane-2-carboxylic acid;3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol;4-butan-2-ylphenol;4-butylphenol;1-(4-butylphenyl)-2-methylpropan-2-ol;methane;2-methylpentanoic acid;2-methyl-1-(4-propylphenyl)propan-2-ol;pentanoic acid;pentan-2-ol;propane;4-propylphenol;1,1,1-trifluoro-2-methylhexan-2-ol;2-(trifluoromethyl)pentanoic acid;1,1,1-trifluoro-2-methylpentan-2-ol?
The canonical SMILES for bicyclo[2.2.1]heptane-2-carboxylic acid;3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol;4-butan-2-ylphenol;4-butylphenol;1-(4-butylphenyl)-2-methylpropan-2-ol;methane;2-methylpentanoic acid;2-methyl-1-(4-propylphenyl)propan-2-ol;pentanoic acid;pentan-2-ol;propane;4-propylphenol;1,1,1-trifluoro-2-methylhexan-2-ol;2-(trifluoromethyl)pentanoic acid;1,1,1-trifluoro-2-methylpentan-2-ol is C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(O)(C1CC2CCC1C2)C(F)(F)F.CC(O)(CC1CC2CCC1C2)C(F)(F)F.CCC.CCC.CCC.CCC(C)c1ccc(O)cc1.CCCC(C(=O)O)C(F)(F)F.CCCC(C)(O)C(F)(F)F.CCCC(C)C(=O)O.CCCC(C)O.CCCCC(=O)O.CCCCC(C)(O)C(F)(F)F.CCCCc1ccc(CC(C)(C)O)cc1.CCCCc1ccc(O)cc1.CCCc1ccc(CC(C)(C)O)cc1.CCCc1ccc(O)cc1.O=C(O)C1CC2CCC1C2.
What is the InChIKey of bicyclo[2.2.1]heptane-2-carboxylic acid;3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol;4-butan-2-ylphenol;4-butylphenol;1-(4-butylphenyl)-2-methylpropan-2-ol;methane;2-methylpentanoic acid;2-methyl-1-(4-propylphenyl)propan-2-ol;pentanoic acid;pentan-2-ol;propane;4-propylphenol;1,1,1-trifluoro-2-methylhexan-2-ol;2-(trifluoromethyl)pentanoic acid;1,1,1-trifluoro-2-methylpentan-2-ol?
The InChIKey is APPVKDUZDXKRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O.C13H20O.C11H17F3O.C10H15F3O.2C10H14O.C9H12O.C8H12O2.C7H13F3O.C6H9F3O2.C6H11F3O.C6H12O2.C5H10O2.C5H12O.3C3H8.14CH4/c1-4-5-6-12-7-9-13(10-8-12)11-14(2,3)15;1-4-5-11-6-8-12(9-7-11)10-13(2,3)14;1-10(15,11(12,13)14)6-9-5-7-2-3-8(9)4-7;1-9(14,10(11,12)13)8-5-6-2-3-7(8)4-6;1-3-8(2)9-4-6-10(11)7-5-9;1-2-3-4-9-5-7-10(11)8-6-9;1-2-3-8-4-6-9(10)7-5-8;9-8(10)7-4-5-1-2-6(7)3-5;1-3-4-5-6(2,11)7(8,9)10;1-2-3-4(5(10)11)6(7,8)9;1-3-4-5(2,10)6(7,8)9;1-3-4-5(2)6(7)8;1-2-3-4-5(6)7;1-3-4-5(2)6;3*1-3-2;;;;;;;;;;;;;;/h7-10,15H,4-6,11H2,1-3H3;6-9,14H,4-5,10H2,1-3H3;7-9,15H,2-6H2,1H3;6-8,14H,2-5H2,1H3;4-8,11H,3H2,1-2H3;5-8,11H,2-4H2,1H3;4-7,10H,2-3H2,1H3;5-7H,1-4H2,(H,9,10);11H,3-5H2,1-2H3;4H,2-3H2,1H3,(H,10,11);10H,3-4H2,1-2H3;5H,3-4H2,1-2H3,(H,7,8);2-4H2,1H3,(H,6,7);5-6H,3-4H2,1-2H3;3*3H2,1-2H3;14*1H4.
What are the key properties of bicyclo[2.2.1]heptane-2-carboxylic acid;3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol;4-butan-2-ylphenol;4-butylphenol;1-(4-butylphenyl)-2-methylpropan-2-ol;methane;2-methylpentanoic acid;2-methyl-1-(4-propylphenyl)propan-2-ol;pentanoic acid;pentan-2-ol;propane;4-propylphenol;1,1,1-trifluoro-2-methylhexan-2-ol;2-(trifluoromethyl)pentanoic acid;1,1,1-trifluoro-2-methylpentan-2-ol?
bicyclo[2.2.1]heptane-2-carboxylic acid;3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol;4-butan-2-ylphenol;4-butylphenol;1-(4-butylphenyl)-2-methylpropan-2-ol;methane;2-methylpentanoic acid;2-methyl-1-(4-propylphenyl)propan-2-ol;pentanoic acid;pentan-2-ol;propane;4-propylphenol;1,1,1-trifluoro-2-methylhexan-2-ol;2-(trifluoromethyl)pentanoic acid;1,1,1-trifluoro-2-methylpentan-2-ol has a molecular weight of 2565.71 g/mol, XLogP of 45.38, 36 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]heptane-2-carboxylic acid;3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol;4-butan-2-ylphenol;4-butylphenol;1-(4-butylphenyl)-2-methylpropan-2-ol;methane;2-methylpentanoic acid;2-methyl-1-(4-propylphenyl)propan-2-ol;pentanoic acid;pentan-2-ol;propane;4-propylphenol;1,1,1-trifluoro-2-methylhexan-2-ol;2-(trifluoromethyl)pentanoic acid;1,1,1-trifluoro-2-methylpentan-2-ol is sourced from PubChem (CID 157190339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).