1-deuterio-1,4-dimethylcyclohexane;1-deuterio-1,4-dimethyl-4-(trifluoromethyl)cyclohexane;1-deuterio-4-fluoro-1,4-dimethylcyclohexane;2,2-dideuteriobutane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;2,2-dideuteriopentane;3,3-dideuterio-1,1,1-trifluoro-2,2-dimethylbutane;3,3-dideuterio-1,1,1-trifluoro-2-methylbutane;4,4-dideuterio-1,1,1-trifluoro-2-methylpentane

C62H125F13 — CID 160648582

About 1-deuterio-1,4-dimethylcyclohexane;1-deuterio-1,4-dimethyl-4-(trifluoromethyl)cyclohexane;1-deuterio-4-fluoro-1,4-dimethylcyclohexane;2,2-dideuteriobutane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;2,2-dideuteriopentane;3,3-dideuterio-1,1,1-trifluoro-2,2-dimethylbutane;3,3-dideuterio-1,1,1-trifluoro-2-methylbutane;4,4-dideuterio-1,1,1-trifluoro-2-methylpentane

1-deuterio-1,4-dimethylcyclohexane;1-deuterio-1,4-dimethyl-4-(trifluoromethyl)cyclohexane;1-deuterio-4-fluoro-1,4-dimethylcyclohexane;2,2-dideuteriobutane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;2,2-dideuteriopentane;3,3-dideuterio-1,1,1-trifluoro-2,2-dimethylbutane;3,3-dideuterio-1,1,1-trifluoro-2-methylbutane;4,4-dideuterio-1,1,1-trifluoro-2-methylpentane (PubChem CID 160648582) has the molecular formula C62H125F13 and a molecular weight of 1134.76 g/mol. Its IUPAC name is 1-deuterio-1,4-dimethylcyclohexane;1-deuterio-1,4-dimethyl-4-(trifluoromethyl)cyclohexane;1-deuterio-4-fluoro-1,4-dimethylcyclohexane;2,2-dideuteriobutane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;2,2-dideuteriopentane;3,3-dideuterio-1,1,1-trifluoro-2,2-dimethylbutane;3,3-dideuterio-1,1,1-trifluoro-2-methylbutane;4,4-dideuterio-1,1,1-trifluoro-2-methylpentane.

Molecular Properties

• Compound Name: 1-deuterio-1,4-dimethylcyclohexane;1-deuterio-1,4-dimethyl-4-(trifluoromethyl)cyclohexane;1-deuterio-4-fluoro-1,4-dimethylcyclohexane;2,2-dideuteriobutane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;2,2-dideuteriopentane;3,3-dideuterio-1,1,1-trifluoro-2,2-dimethylbutane;3,3-dideuterio-1,1,1-trifluoro-2-methylbutane;4,4-dideuterio-1,1,1-trifluoro-2-methylpentane
• PubChem CID: 160648582
• Molecular Formula: C62H125F13
• Molecular Weight: 1134.76 g/mol
• Exact Mass: 1134.06
• IUPAC Name: 1-deuterio-1,4-dimethylcyclohexane;1-deuterio-1,4-dimethyl-4-(trifluoromethyl)cyclohexane;1-deuterio-4-fluoro-1,4-dimethylcyclohexane;2,2-dideuteriobutane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;2,2-dideuteriopentane;3,3-dideuterio-1,1,1-trifluoro-2,2-dimethylbutane;3,3-dideuterio-1,1,1-trifluoro-2-methylbutane;4,4-dideuterio-1,1,1-trifluoro-2-methylpentane
• SMILES: [2H]C([2H])(C)C(C)(C)C.[2H]C([2H])(C)C(C)(C)C(F)(F)F.[2H]C([2H])(C)C(C)C.[2H]C([2H])(C)C(C)C(F)(F)F.[2H]C([2H])(C)CC.[2H]C([2H])(C)CC(C)C(F)(F)F.[2H]C([2H])(C)CCC.[2H]C1(C)CCC(C)(C(F)(F)F)CC1.[2H]C1(C)CCC(C)(F)CC1.[2H]C1(C)CCC(C)CC1
• InChI: InChI=1S/C9H15F3.C8H15F.C8H16.2C6H11F3.C6H14.C5H9F3.2C5H12.C4H10/c1-7-3-5-8(2,6-4-7)9(10,11)12;1-7-3-5-8(2,9)6-4-7;1-7-3-5-8(2)6-4-7;1-4-5(2,3)6(7,8)9;1-3-4-5(2)6(7,8)9;1-5-6(2,3)4;1-3-4(2)5(6,7)8;1-4-5(2)3;1-3-5-4-2;1-3-4-2/h7H,3-6H2,1-2H3;7H,3-6H2,1-2H3;7-8H,3-6H2,1-2H3;4H2,1-3H3;5H,3-4H2,1-2H3;5H2,1-4H3;4H,3H2,1-2H3;5H,4H2,1-3H3;3-5H2,1-2H3;3-4H2,1-2H3/i3*7D;4D2;3D2;5D2;3D2;4D2;2*3D2
• InChIKey: RKCQKCBTUIFJKX-JUCOIUHBSA-N
• XLogP: 26.58
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1134.76
LogP ≤ 5	26.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 1-deuterio-1,4-dimethylcyclohexane;1-deuterio-1,4-dimethyl-4-(trifluoromethyl)cyclohexane;1-deuterio-4-fluoro-1,4-dimethylcyclohexane;2,2-dideuteriobutane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;2,2-dideuteriopentane;3,3-dideuterio-1,1,1-trifluoro-2,2-dimethylbutane;3,3-dideuterio-1,1,1-trifluoro-2-methylbutane;4,4-dideuterio-1,1,1-trifluoro-2-methylpentane?

The IUPAC name of 1-deuterio-1,4-dimethylcyclohexane;1-deuterio-1,4-dimethyl-4-(trifluoromethyl)cyclohexane;1-deuterio-4-fluoro-1,4-dimethylcyclohexane;2,2-dideuteriobutane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;2,2-dideuteriopentane;3,3-dideuterio-1,1,1-trifluoro-2,2-dimethylbutane;3,3-dideuterio-1,1,1-trifluoro-2-methylbutane;4,4-dideuterio-1,1,1-trifluoro-2-methylpentane (CID 160648582) is 1-deuterio-1,4-dimethylcyclohexane;1-deuterio-1,4-dimethyl-4-(trifluoromethyl)cyclohexane;1-deuterio-4-fluoro-1,4-dimethylcyclohexane;2,2-dideuteriobutane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;2,2-dideuteriopentane;3,3-dideuterio-1,1,1-trifluoro-2,2-dimethylbutane;3,3-dideuterio-1,1,1-trifluoro-2-methylbutane;4,4-dideuterio-1,1,1-trifluoro-2-methylpentane.

What is the SMILES notation for 1-deuterio-1,4-dimethylcyclohexane;1-deuterio-1,4-dimethyl-4-(trifluoromethyl)cyclohexane;1-deuterio-4-fluoro-1,4-dimethylcyclohexane;2,2-dideuteriobutane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;2,2-dideuteriopentane;3,3-dideuterio-1,1,1-trifluoro-2,2-dimethylbutane;3,3-dideuterio-1,1,1-trifluoro-2-methylbutane;4,4-dideuterio-1,1,1-trifluoro-2-methylpentane?

The canonical SMILES for 1-deuterio-1,4-dimethylcyclohexane;1-deuterio-1,4-dimethyl-4-(trifluoromethyl)cyclohexane;1-deuterio-4-fluoro-1,4-dimethylcyclohexane;2,2-dideuteriobutane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;2,2-dideuteriopentane;3,3-dideuterio-1,1,1-trifluoro-2,2-dimethylbutane;3,3-dideuterio-1,1,1-trifluoro-2-methylbutane;4,4-dideuterio-1,1,1-trifluoro-2-methylpentane is [2H]C([2H])(C)C(C)(C)C.[2H]C([2H])(C)C(C)(C)C(F)(F)F.[2H]C([2H])(C)C(C)C.[2H]C([2H])(C)C(C)C(F)(F)F.[2H]C([2H])(C)CC.[2H]C([2H])(C)CC(C)C(F)(F)F.[2H]C([2H])(C)CCC.[2H]C1(C)CCC(C)(C(F)(F)F)CC1.[2H]C1(C)CCC(C)(F)CC1.[2H]C1(C)CCC(C)CC1.

What is the InChIKey of 1-deuterio-1,4-dimethylcyclohexane;1-deuterio-1,4-dimethyl-4-(trifluoromethyl)cyclohexane;1-deuterio-4-fluoro-1,4-dimethylcyclohexane;2,2-dideuteriobutane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;2,2-dideuteriopentane;3,3-dideuterio-1,1,1-trifluoro-2,2-dimethylbutane;3,3-dideuterio-1,1,1-trifluoro-2-methylbutane;4,4-dideuterio-1,1,1-trifluoro-2-methylpentane?

The InChIKey is RKCQKCBTUIFJKX-JUCOIUHBSA-N. The full InChI is InChI=1S/C9H15F3.C8H15F.C8H16.2C6H11F3.C6H14.C5H9F3.2C5H12.C4H10/c1-7-3-5-8(2,6-4-7)9(10,11)12;1-7-3-5-8(2,9)6-4-7;1-7-3-5-8(2)6-4-7;1-4-5(2,3)6(7,8)9;1-3-4-5(2)6(7,8)9;1-5-6(2,3)4;1-3-4(2)5(6,7)8;1-4-5(2)3;1-3-5-4-2;1-3-4-2/h7H,3-6H2,1-2H3;7H,3-6H2,1-2H3;7-8H,3-6H2,1-2H3;4H2,1-3H3;5H,3-4H2,1-2H3;5H2,1-4H3;4H,3H2,1-2H3;5H,4H2,1-3H3;3-5H2,1-2H3;3-4H2,1-2H3/i3*7D;4D2;3D2;5D2;3D2;4D2;2*3D2.

What are the key properties of 1-deuterio-1,4-dimethylcyclohexane;1-deuterio-1,4-dimethyl-4-(trifluoromethyl)cyclohexane;1-deuterio-4-fluoro-1,4-dimethylcyclohexane;2,2-dideuteriobutane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;2,2-dideuteriopentane;3,3-dideuterio-1,1,1-trifluoro-2,2-dimethylbutane;3,3-dideuterio-1,1,1-trifluoro-2-methylbutane;4,4-dideuterio-1,1,1-trifluoro-2-methylpentane?

1-deuterio-1,4-dimethylcyclohexane;1-deuterio-1,4-dimethyl-4-(trifluoromethyl)cyclohexane;1-deuterio-4-fluoro-1,4-dimethylcyclohexane;2,2-dideuteriobutane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;2,2-dideuteriopentane;3,3-dideuterio-1,1,1-trifluoro-2,2-dimethylbutane;3,3-dideuterio-1,1,1-trifluoro-2-methylbutane;4,4-dideuterio-1,1,1-trifluoro-2-methylpentane has a molecular weight of 1134.76 g/mol, XLogP of 26.58, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-deuterio-1,4-dimethylcyclohexane;1-deuterio-1,4-dimethyl-4-(trifluoromethyl)cyclohexane;1-deuterio-4-fluoro-1,4-dimethylcyclohexane;2,2-dideuteriobutane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;2,2-dideuteriopentane;3,3-dideuterio-1,1,1-trifluoro-2,2-dimethylbutane;3,3-dideuterio-1,1,1-trifluoro-2-methylbutane;4,4-dideuterio-1,1,1-trifluoro-2-methylpentane is sourced from PubChem (CID 160648582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).