(1R)-1-deuterio-1,2-dimethyl-6-(trifluoromethyl)cyclohexane;(1S)-1-deuterio-1,3-dimethyl-5-(trifluoromethyl)cyclohexane;(5S)-1,5-dimethyl-2,3-bis(trifluoromethyl)cyclohexane;(2R)-1,2-dimethyl-3-(trifluoromethyl)cyclohexane;(3S)-1,3-dimethyl-5-(trifluoromethyl)cyclohexane;(5S)-1,1,2,2,3,4,4-heptafluoro-3,5-dimethylcyclopentane;(3S)-1,2,4-trifluoro-3,5-dimethylcyclopentane;(2R)-1,2,4-trimethyl-3,5,6-tris(trifluoromethyl)cyclohexane

C72H107F37 — CID 161134613

About (1R)-1-deuterio-1,2-dimethyl-6-(trifluoromethyl)cyclohexane;(1S)-1-deuterio-1,3-dimethyl-5-(trifluoromethyl)cyclohexane;(5S)-1,5-dimethyl-2,3-bis(trifluoromethyl)cyclohexane;(2R)-1,2-dimethyl-3-(trifluoromethyl)cyclohexane;(3S)-1,3-dimethyl-5-(trifluoromethyl)cyclohexane;(5S)-1,1,2,2,3,4,4-heptafluoro-3,5-dimethylcyclopentane;(3S)-1,2,4-trifluoro-3,5-dimethylcyclopentane;(2R)-1,2,4-trimethyl-3,5,6-tris(trifluoromethyl)cyclohexane

(1R)-1-deuterio-1,2-dimethyl-6-(trifluoromethyl)cyclohexane;(1S)-1-deuterio-1,3-dimethyl-5-(trifluoromethyl)cyclohexane;(5S)-1,5-dimethyl-2,3-bis(trifluoromethyl)cyclohexane;(2R)-1,2-dimethyl-3-(trifluoromethyl)cyclohexane;(3S)-1,3-dimethyl-5-(trifluoromethyl)cyclohexane;(5S)-1,1,2,2,3,4,4-heptafluoro-3,5-dimethylcyclopentane;(3S)-1,2,4-trifluoro-3,5-dimethylcyclopentane;(2R)-1,2,4-trimethyl-3,5,6-tris(trifluoromethyl)cyclohexane (PubChem CID 161134613) has the molecular formula C72H107F37 and a molecular weight of 1677.59 g/mol. Its IUPAC name is (1R)-1-deuterio-1,2-dimethyl-6-(trifluoromethyl)cyclohexane;(1S)-1-deuterio-1,3-dimethyl-5-(trifluoromethyl)cyclohexane;(5S)-1,5-dimethyl-2,3-bis(trifluoromethyl)cyclohexane;(2R)-1,2-dimethyl-3-(trifluoromethyl)cyclohexane;(3S)-1,3-dimethyl-5-(trifluoromethyl)cyclohexane;(5S)-1,1,2,2,3,4,4-heptafluoro-3,5-dimethylcyclopentane;(3S)-1,2,4-trifluoro-3,5-dimethylcyclopentane;(2R)-1,2,4-trimethyl-3,5,6-tris(trifluoromethyl)cyclohexane.

Molecular Properties

• Compound Name: (1R)-1-deuterio-1,2-dimethyl-6-(trifluoromethyl)cyclohexane;(1S)-1-deuterio-1,3-dimethyl-5-(trifluoromethyl)cyclohexane;(5S)-1,5-dimethyl-2,3-bis(trifluoromethyl)cyclohexane;(2R)-1,2-dimethyl-3-(trifluoromethyl)cyclohexane;(3S)-1,3-dimethyl-5-(trifluoromethyl)cyclohexane;(5S)-1,1,2,2,3,4,4-heptafluoro-3,5-dimethylcyclopentane;(3S)-1,2,4-trifluoro-3,5-dimethylcyclopentane;(2R)-1,2,4-trimethyl-3,5,6-tris(trifluoromethyl)cyclohexane
• PubChem CID: 161134613
• Molecular Formula: C72H107F37
• Molecular Weight: 1677.59 g/mol
• Exact Mass: 1676.79
• IUPAC Name: (1R)-1-deuterio-1,2-dimethyl-6-(trifluoromethyl)cyclohexane;(1S)-1-deuterio-1,3-dimethyl-5-(trifluoromethyl)cyclohexane;(5S)-1,5-dimethyl-2,3-bis(trifluoromethyl)cyclohexane;(2R)-1,2-dimethyl-3-(trifluoromethyl)cyclohexane;(3S)-1,3-dimethyl-5-(trifluoromethyl)cyclohexane;(5S)-1,1,2,2,3,4,4-heptafluoro-3,5-dimethylcyclopentane;(3S)-1,2,4-trifluoro-3,5-dimethylcyclopentane;(2R)-1,2,4-trimethyl-3,5,6-tris(trifluoromethyl)cyclohexane
• SMILES: CC1C(C(F)(F)F)C(C(F)(F)F)C(C)[C@@H](C)C1C(F)(F)F.CC1C(F)C(F)[C@@H](C)C1F.CC1CC(C(F)(F)F)C[C@@H](C)C1.CC1CCCC(C(F)(F)F)[C@@H]1C.CC1C[C@H](C)CC(C(F)(F)F)C1C(F)(F)F.C[C@H]1C(F)(F)C(C)(F)C(F)(F)C1(F)F.[2H][C@@]1(C)C(C)CCCC1C(F)(F)F.[2H][C@]1(C)CC(C)CC(C(F)(F)F)C1
• InChI: InChI=1S/C12H15F9.C10H14F6.4C9H15F3.C7H7F7.C7H11F3/c1-4-5(2)8(11(16,17)18)9(12(19,20)21)6(3)7(4)10(13,14)15;1-5-3-6(2)8(10(14,15)16)7(4-5)9(11,12)13;2*1-6-3-7(2)5-8(4-6)9(10,11)12;2*1-6-4-3-5-8(7(6)2)9(10,11)12;1-3-5(9,10)4(2,8)7(13,14)6(3,11)12;1-3-5(8)4(2)7(10)6(3)9/h4-9H,1-3H3;5-8H,3-4H2,1-2H3;4*6-8H,3-5H2,1-2H3;3H,1-2H3;3-7H,1-2H3/t4-,5?,6?,7?,8?,9?;5-,6?,7?,8?;2*6-,7?,8?;2*6?,7-,8?;3-,4?;3-,4?,5?,6?,7?/m10001100/s1/i;;6D;;7D
• InChIKey: UMPZJJBNBMKSRO-PLPFEIMESA-N
• XLogP: 29.89
• TPSA: 0.00 Ų
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1677.59
LogP ≤ 5	29.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-1-deuterio-1,2-dimethyl-6-(trifluoromethyl)cyclohexane;(1S)-1-deuterio-1,3-dimethyl-5-(trifluoromethyl)cyclohexane;(5S)-1,5-dimethyl-2,3-bis(trifluoromethyl)cyclohexane;(2R)-1,2-dimethyl-3-(trifluoromethyl)cyclohexane;(3S)-1,3-dimethyl-5-(trifluoromethyl)cyclohexane;(5S)-1,1,2,2,3,4,4-heptafluoro-3,5-dimethylcyclopentane;(3S)-1,2,4-trifluoro-3,5-dimethylcyclopentane;(2R)-1,2,4-trimethyl-3,5,6-tris(trifluoromethyl)cyclohexane?

The IUPAC name of (1R)-1-deuterio-1,2-dimethyl-6-(trifluoromethyl)cyclohexane;(1S)-1-deuterio-1,3-dimethyl-5-(trifluoromethyl)cyclohexane;(5S)-1,5-dimethyl-2,3-bis(trifluoromethyl)cyclohexane;(2R)-1,2-dimethyl-3-(trifluoromethyl)cyclohexane;(3S)-1,3-dimethyl-5-(trifluoromethyl)cyclohexane;(5S)-1,1,2,2,3,4,4-heptafluoro-3,5-dimethylcyclopentane;(3S)-1,2,4-trifluoro-3,5-dimethylcyclopentane;(2R)-1,2,4-trimethyl-3,5,6-tris(trifluoromethyl)cyclohexane (CID 161134613) is (1R)-1-deuterio-1,2-dimethyl-6-(trifluoromethyl)cyclohexane;(1S)-1-deuterio-1,3-dimethyl-5-(trifluoromethyl)cyclohexane;(5S)-1,5-dimethyl-2,3-bis(trifluoromethyl)cyclohexane;(2R)-1,2-dimethyl-3-(trifluoromethyl)cyclohexane;(3S)-1,3-dimethyl-5-(trifluoromethyl)cyclohexane;(5S)-1,1,2,2,3,4,4-heptafluoro-3,5-dimethylcyclopentane;(3S)-1,2,4-trifluoro-3,5-dimethylcyclopentane;(2R)-1,2,4-trimethyl-3,5,6-tris(trifluoromethyl)cyclohexane.

What is the SMILES notation for (1R)-1-deuterio-1,2-dimethyl-6-(trifluoromethyl)cyclohexane;(1S)-1-deuterio-1,3-dimethyl-5-(trifluoromethyl)cyclohexane;(5S)-1,5-dimethyl-2,3-bis(trifluoromethyl)cyclohexane;(2R)-1,2-dimethyl-3-(trifluoromethyl)cyclohexane;(3S)-1,3-dimethyl-5-(trifluoromethyl)cyclohexane;(5S)-1,1,2,2,3,4,4-heptafluoro-3,5-dimethylcyclopentane;(3S)-1,2,4-trifluoro-3,5-dimethylcyclopentane;(2R)-1,2,4-trimethyl-3,5,6-tris(trifluoromethyl)cyclohexane?

The canonical SMILES for (1R)-1-deuterio-1,2-dimethyl-6-(trifluoromethyl)cyclohexane;(1S)-1-deuterio-1,3-dimethyl-5-(trifluoromethyl)cyclohexane;(5S)-1,5-dimethyl-2,3-bis(trifluoromethyl)cyclohexane;(2R)-1,2-dimethyl-3-(trifluoromethyl)cyclohexane;(3S)-1,3-dimethyl-5-(trifluoromethyl)cyclohexane;(5S)-1,1,2,2,3,4,4-heptafluoro-3,5-dimethylcyclopentane;(3S)-1,2,4-trifluoro-3,5-dimethylcyclopentane;(2R)-1,2,4-trimethyl-3,5,6-tris(trifluoromethyl)cyclohexane is CC1C(C(F)(F)F)C(C(F)(F)F)C(C)[C@@H](C)C1C(F)(F)F.CC1C(F)C(F)[C@@H](C)C1F.CC1CC(C(F)(F)F)C[C@@H](C)C1.CC1CCCC(C(F)(F)F)[C@@H]1C.CC1C[C@H](C)CC(C(F)(F)F)C1C(F)(F)F.C[C@H]1C(F)(F)C(C)(F)C(F)(F)C1(F)F.[2H][C@@]1(C)C(C)CCCC1C(F)(F)F.[2H][C@]1(C)CC(C)CC(C(F)(F)F)C1.

What is the InChIKey of (1R)-1-deuterio-1,2-dimethyl-6-(trifluoromethyl)cyclohexane;(1S)-1-deuterio-1,3-dimethyl-5-(trifluoromethyl)cyclohexane;(5S)-1,5-dimethyl-2,3-bis(trifluoromethyl)cyclohexane;(2R)-1,2-dimethyl-3-(trifluoromethyl)cyclohexane;(3S)-1,3-dimethyl-5-(trifluoromethyl)cyclohexane;(5S)-1,1,2,2,3,4,4-heptafluoro-3,5-dimethylcyclopentane;(3S)-1,2,4-trifluoro-3,5-dimethylcyclopentane;(2R)-1,2,4-trimethyl-3,5,6-tris(trifluoromethyl)cyclohexane?

The InChIKey is UMPZJJBNBMKSRO-PLPFEIMESA-N. The full InChI is InChI=1S/C12H15F9.C10H14F6.4C9H15F3.C7H7F7.C7H11F3/c1-4-5(2)8(11(16,17)18)9(12(19,20)21)6(3)7(4)10(13,14)15;1-5-3-6(2)8(10(14,15)16)7(4-5)9(11,12)13;2*1-6-3-7(2)5-8(4-6)9(10,11)12;2*1-6-4-3-5-8(7(6)2)9(10,11)12;1-3-5(9,10)4(2,8)7(13,14)6(3,11)12;1-3-5(8)4(2)7(10)6(3)9/h4-9H,1-3H3;5-8H,3-4H2,1-2H3;4*6-8H,3-5H2,1-2H3;3H,1-2H3;3-7H,1-2H3/t4-,5?,6?,7?,8?,9?;5-,6?,7?,8?;2*6-,7?,8?;2*6?,7-,8?;3-,4?;3-,4?,5?,6?,7?/m10001100/s1/i;;6D;;7D;;;.

What are the key properties of (1R)-1-deuterio-1,2-dimethyl-6-(trifluoromethyl)cyclohexane;(1S)-1-deuterio-1,3-dimethyl-5-(trifluoromethyl)cyclohexane;(5S)-1,5-dimethyl-2,3-bis(trifluoromethyl)cyclohexane;(2R)-1,2-dimethyl-3-(trifluoromethyl)cyclohexane;(3S)-1,3-dimethyl-5-(trifluoromethyl)cyclohexane;(5S)-1,1,2,2,3,4,4-heptafluoro-3,5-dimethylcyclopentane;(3S)-1,2,4-trifluoro-3,5-dimethylcyclopentane;(2R)-1,2,4-trimethyl-3,5,6-tris(trifluoromethyl)cyclohexane?

(1R)-1-deuterio-1,2-dimethyl-6-(trifluoromethyl)cyclohexane;(1S)-1-deuterio-1,3-dimethyl-5-(trifluoromethyl)cyclohexane;(5S)-1,5-dimethyl-2,3-bis(trifluoromethyl)cyclohexane;(2R)-1,2-dimethyl-3-(trifluoromethyl)cyclohexane;(3S)-1,3-dimethyl-5-(trifluoromethyl)cyclohexane;(5S)-1,1,2,2,3,4,4-heptafluoro-3,5-dimethylcyclopentane;(3S)-1,2,4-trifluoro-3,5-dimethylcyclopentane;(2R)-1,2,4-trimethyl-3,5,6-tris(trifluoromethyl)cyclohexane has a molecular weight of 1677.59 g/mol, XLogP of 29.89, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-deuterio-1,2-dimethyl-6-(trifluoromethyl)cyclohexane;(1S)-1-deuterio-1,3-dimethyl-5-(trifluoromethyl)cyclohexane;(5S)-1,5-dimethyl-2,3-bis(trifluoromethyl)cyclohexane;(2R)-1,2-dimethyl-3-(trifluoromethyl)cyclohexane;(3S)-1,3-dimethyl-5-(trifluoromethyl)cyclohexane;(5S)-1,1,2,2,3,4,4-heptafluoro-3,5-dimethylcyclopentane;(3S)-1,2,4-trifluoro-3,5-dimethylcyclopentane;(2R)-1,2,4-trimethyl-3,5,6-tris(trifluoromethyl)cyclohexane is sourced from PubChem (CID 161134613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).