2,2,3,3,4,4,4-heptafluorobutyl 2,2-dimethylbutanoate;2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;[4-(trifluoromethyl)cyclohexyl] 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate

C49H75F21O10 — CID 158148725

About 2,2,3,3,4,4,4-heptafluorobutyl 2,2-dimethylbutanoate;2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;[4-(trifluoromethyl)cyclohexyl] 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate

2,2,3,3,4,4,4-heptafluorobutyl 2,2-dimethylbutanoate;2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;[4-(trifluoromethyl)cyclohexyl] 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate (PubChem CID 158148725) has the molecular formula C49H75F21O10 and a molecular weight of 1223.09 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutyl 2,2-dimethylbutanoate;2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;[4-(trifluoromethyl)cyclohexyl] 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 2,2,3,3,4,4,4-heptafluorobutyl 2,2-dimethylbutanoate;2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;[4-(trifluoromethyl)cyclohexyl] 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
• PubChem CID: 158148725
• Molecular Formula: C49H75F21O10
• Molecular Weight: 1223.09 g/mol
• Exact Mass: 1222.50
• IUPAC Name: 2,2,3,3,4,4,4-heptafluorobutyl 2,2-dimethylbutanoate;2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;[4-(trifluoromethyl)cyclohexyl] 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC1CCC(C(F)(F)F)CC1.CCC(C)(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)F.CCC(C)(C)C(=O)OCC(F)(F)C(F)(F)F.CCC(C)(C)C(=O)OCC(F)(F)F
• InChI: InChI=1S/C13H21F3O2.C10H13F7O2.C9H13F5O2.C9H15F3O2.C8H13F3O2/c1-4-12(2,3)11(17)18-10-7-5-9(6-8-10)13(14,15)16;1-4-7(2,3)6(18)19-5-8(11,12)9(13,14)10(15,16)17;1-4-7(2,3)6(15)16-5-8(10,11)9(12,13)14;1-5-8(3,4)7(13)14-6(2)9(10,11)12;1-4-7(2,3)6(12)13-5-8(9,10)11/h9-10H,4-8H2,1-3H3;4-5H2,1-3H3;4-5H2,1-3H3;6H,5H2,1-4H3;4-5H2,1-3H3
• InChIKey: FUVJBPIAZRKFER-UHFFFAOYSA-N
• XLogP: 16.49
• TPSA: 131.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1223.09
LogP ≤ 5	16.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl 2,2-dimethylbutanoate;2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;[4-(trifluoromethyl)cyclohexyl] 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?

The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl 2,2-dimethylbutanoate;2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;[4-(trifluoromethyl)cyclohexyl] 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate (CID 158148725) is 2,2,3,3,4,4,4-heptafluorobutyl 2,2-dimethylbutanoate;2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;[4-(trifluoromethyl)cyclohexyl] 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate.

What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutyl 2,2-dimethylbutanoate;2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;[4-(trifluoromethyl)cyclohexyl] 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?

The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutyl 2,2-dimethylbutanoate;2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;[4-(trifluoromethyl)cyclohexyl] 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC1CCC(C(F)(F)F)CC1.CCC(C)(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)F.CCC(C)(C)C(=O)OCC(F)(F)C(F)(F)F.CCC(C)(C)C(=O)OCC(F)(F)F.

What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutyl 2,2-dimethylbutanoate;2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;[4-(trifluoromethyl)cyclohexyl] 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?

The InChIKey is FUVJBPIAZRKFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O2.C10H13F7O2.C9H13F5O2.C9H15F3O2.C8H13F3O2/c1-4-12(2,3)11(17)18-10-7-5-9(6-8-10)13(14,15)16;1-4-7(2,3)6(18)19-5-8(11,12)9(13,14)10(15,16)17;1-4-7(2,3)6(15)16-5-8(10,11)9(12,13)14;1-5-8(3,4)7(13)14-6(2)9(10,11)12;1-4-7(2,3)6(12)13-5-8(9,10)11/h9-10H,4-8H2,1-3H3;4-5H2,1-3H3;4-5H2,1-3H3;6H,5H2,1-4H3;4-5H2,1-3H3.

What are the key properties of 2,2,3,3,4,4,4-heptafluorobutyl 2,2-dimethylbutanoate;2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;[4-(trifluoromethyl)cyclohexyl] 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?

2,2,3,3,4,4,4-heptafluorobutyl 2,2-dimethylbutanoate;2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;[4-(trifluoromethyl)cyclohexyl] 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate has a molecular weight of 1223.09 g/mol, XLogP of 16.49, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,3,3,4,4,4-heptafluorobutyl 2,2-dimethylbutanoate;2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;[4-(trifluoromethyl)cyclohexyl] 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 158148725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).