bis(2,2-dimethylbutane);2,3-dimethylbutane;3-methylpentane;1,1,1-trifluoro-2,2-dimethylpentane;(3S)-1,1,1-trifluoro-2,3-dimethylpentane;1,1,1-trifluoroheptane;(2S)-1,1,1-trifluoro-2-methylhexane;(3S)-1,1,1-trifluoro-3-methylhexane;1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentane;1,1,1-trifluoro-2-(trifluoromethyl)hexane;1,1,1-trifluoro-2-(trifluoromethyl)pentane;1,1,1-trifluoro-2,2,3-trimethylbutane

C86H162F36 — CID 163881913

About bis(2,2-dimethylbutane);2,3-dimethylbutane;3-methylpentane;1,1,1-trifluoro-2,2-dimethylpentane;(3S)-1,1,1-trifluoro-2,3-dimethylpentane;1,1,1-trifluoroheptane;(2S)-1,1,1-trifluoro-2-methylhexane;(3S)-1,1,1-trifluoro-3-methylhexane;1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentane;1,1,1-trifluoro-2-(trifluoromethyl)hexane;1,1,1-trifluoro-2-(trifluoromethyl)pentane;1,1,1-trifluoro-2,2,3-trimethylbutane

bis(2,2-dimethylbutane);2,3-dimethylbutane;3-methylpentane;1,1,1-trifluoro-2,2-dimethylpentane;(3S)-1,1,1-trifluoro-2,3-dimethylpentane;1,1,1-trifluoroheptane;(2S)-1,1,1-trifluoro-2-methylhexane;(3S)-1,1,1-trifluoro-3-methylhexane;1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentane;1,1,1-trifluoro-2-(trifluoromethyl)hexane;1,1,1-trifluoro-2-(trifluoromethyl)pentane;1,1,1-trifluoro-2,2,3-trimethylbutane (PubChem CID 163881913) has the molecular formula C86H162F36 and a molecular weight of 1880.17 g/mol. Its IUPAC name is bis(2,2-dimethylbutane);2,3-dimethylbutane;3-methylpentane;1,1,1-trifluoro-2,2-dimethylpentane;(3S)-1,1,1-trifluoro-2,3-dimethylpentane;1,1,1-trifluoroheptane;(2S)-1,1,1-trifluoro-2-methylhexane;(3S)-1,1,1-trifluoro-3-methylhexane;1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentane;1,1,1-trifluoro-2-(trifluoromethyl)hexane;1,1,1-trifluoro-2-(trifluoromethyl)pentane;1,1,1-trifluoro-2,2,3-trimethylbutane.

Molecular Properties

• Compound Name: bis(2,2-dimethylbutane);2,3-dimethylbutane;3-methylpentane;1,1,1-trifluoro-2,2-dimethylpentane;(3S)-1,1,1-trifluoro-2,3-dimethylpentane;1,1,1-trifluoroheptane;(2S)-1,1,1-trifluoro-2-methylhexane;(3S)-1,1,1-trifluoro-3-methylhexane;1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentane;1,1,1-trifluoro-2-(trifluoromethyl)hexane;1,1,1-trifluoro-2-(trifluoromethyl)pentane;1,1,1-trifluoro-2,2,3-trimethylbutane
• PubChem CID: 163881913
• Molecular Formula: C86H162F36
• Molecular Weight: 1880.17 g/mol
• Exact Mass: 1879.21
• IUPAC Name: bis(2,2-dimethylbutane);2,3-dimethylbutane;3-methylpentane;1,1,1-trifluoro-2,2-dimethylpentane;(3S)-1,1,1-trifluoro-2,3-dimethylpentane;1,1,1-trifluoroheptane;(2S)-1,1,1-trifluoro-2-methylhexane;(3S)-1,1,1-trifluoro-3-methylhexane;1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentane;1,1,1-trifluoro-2-(trifluoromethyl)hexane;1,1,1-trifluoro-2-(trifluoromethyl)pentane;1,1,1-trifluoro-2,2,3-trimethylbutane
• SMILES: CC(C)C(C)(C)C(F)(F)F.CC(C)C(C)C.CC(C)CC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C.CCC(C)(C)C.CCC(C)CC.CCCC(C(F)(F)F)C(F)(F)F.CCCC(C)(C)C(F)(F)F.CCCCC(C(F)(F)F)C(F)(F)F.CCCCCCC(F)(F)F.CCCC[C@H](C)C(F)(F)F.CCC[C@H](C)CC(F)(F)F.CC[C@H](C)C(C)C(F)(F)F
• InChI: InChI=1S/2C7H10F6.6C7H13F3.C6H8F6.4C6H14/c1-4(2)3-5(6(8,9)10)7(11,12)13;1-2-3-4-5(6(8,9)10)7(11,12)13;1-5(2)6(3,4)7(8,9)10;1-4-5-6(2,3)7(8,9)10;1-4-5(2)6(3)7(8,9)10;1-3-4-6(2)5-7(8,9)10;1-3-4-5-6(2)7(8,9)10;1-2-3-4-5-6-7(8,9)10;1-2-3-4(5(7,8)9)6(10,11)12;2*1-5-6(2,3)4;1-5(2)6(3)4;1-4-6(3)5-2/h4-5H,3H2,1-2H3;5H,2-4H2,1H3;5H,1-4H3;4-5H2,1-3H3;5-6H,4H2,1-3H3;2*6H,3-5H2,1-2H3;2-6H2,1H3;4H,2-3H2,1H3;2*5H2,1-4H3;5-6H,1-4H3;6H,4-5H2,1-3H3/t;;;;5-,6?;2*6-;;;;;;/m....000....../s1
• InChIKey: PTYVXXMJBHBXQO-YEMFMRHSSA-N
• XLogP: 40.95
• TPSA: 0.00 Ų
• Rotatable Bonds: 25
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1880.17
LogP ≤ 5	40.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2,2-dimethylbutane);2,3-dimethylbutane;3-methylpentane;1,1,1-trifluoro-2,2-dimethylpentane;(3S)-1,1,1-trifluoro-2,3-dimethylpentane;1,1,1-trifluoroheptane;(2S)-1,1,1-trifluoro-2-methylhexane;(3S)-1,1,1-trifluoro-3-methylhexane;1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentane;1,1,1-trifluoro-2-(trifluoromethyl)hexane;1,1,1-trifluoro-2-(trifluoromethyl)pentane;1,1,1-trifluoro-2,2,3-trimethylbutane?

The IUPAC name of bis(2,2-dimethylbutane);2,3-dimethylbutane;3-methylpentane;1,1,1-trifluoro-2,2-dimethylpentane;(3S)-1,1,1-trifluoro-2,3-dimethylpentane;1,1,1-trifluoroheptane;(2S)-1,1,1-trifluoro-2-methylhexane;(3S)-1,1,1-trifluoro-3-methylhexane;1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentane;1,1,1-trifluoro-2-(trifluoromethyl)hexane;1,1,1-trifluoro-2-(trifluoromethyl)pentane;1,1,1-trifluoro-2,2,3-trimethylbutane (CID 163881913) is bis(2,2-dimethylbutane);2,3-dimethylbutane;3-methylpentane;1,1,1-trifluoro-2,2-dimethylpentane;(3S)-1,1,1-trifluoro-2,3-dimethylpentane;1,1,1-trifluoroheptane;(2S)-1,1,1-trifluoro-2-methylhexane;(3S)-1,1,1-trifluoro-3-methylhexane;1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentane;1,1,1-trifluoro-2-(trifluoromethyl)hexane;1,1,1-trifluoro-2-(trifluoromethyl)pentane;1,1,1-trifluoro-2,2,3-trimethylbutane.

What is the SMILES notation for bis(2,2-dimethylbutane);2,3-dimethylbutane;3-methylpentane;1,1,1-trifluoro-2,2-dimethylpentane;(3S)-1,1,1-trifluoro-2,3-dimethylpentane;1,1,1-trifluoroheptane;(2S)-1,1,1-trifluoro-2-methylhexane;(3S)-1,1,1-trifluoro-3-methylhexane;1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentane;1,1,1-trifluoro-2-(trifluoromethyl)hexane;1,1,1-trifluoro-2-(trifluoromethyl)pentane;1,1,1-trifluoro-2,2,3-trimethylbutane?

The canonical SMILES for bis(2,2-dimethylbutane);2,3-dimethylbutane;3-methylpentane;1,1,1-trifluoro-2,2-dimethylpentane;(3S)-1,1,1-trifluoro-2,3-dimethylpentane;1,1,1-trifluoroheptane;(2S)-1,1,1-trifluoro-2-methylhexane;(3S)-1,1,1-trifluoro-3-methylhexane;1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentane;1,1,1-trifluoro-2-(trifluoromethyl)hexane;1,1,1-trifluoro-2-(trifluoromethyl)pentane;1,1,1-trifluoro-2,2,3-trimethylbutane is CC(C)C(C)(C)C(F)(F)F.CC(C)C(C)C.CC(C)CC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C.CCC(C)(C)C.CCC(C)CC.CCCC(C(F)(F)F)C(F)(F)F.CCCC(C)(C)C(F)(F)F.CCCCC(C(F)(F)F)C(F)(F)F.CCCCCCC(F)(F)F.CCCC[C@H](C)C(F)(F)F.CCC[C@H](C)CC(F)(F)F.CC[C@H](C)C(C)C(F)(F)F.

What is the InChIKey of bis(2,2-dimethylbutane);2,3-dimethylbutane;3-methylpentane;1,1,1-trifluoro-2,2-dimethylpentane;(3S)-1,1,1-trifluoro-2,3-dimethylpentane;1,1,1-trifluoroheptane;(2S)-1,1,1-trifluoro-2-methylhexane;(3S)-1,1,1-trifluoro-3-methylhexane;1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentane;1,1,1-trifluoro-2-(trifluoromethyl)hexane;1,1,1-trifluoro-2-(trifluoromethyl)pentane;1,1,1-trifluoro-2,2,3-trimethylbutane?

The InChIKey is PTYVXXMJBHBXQO-YEMFMRHSSA-N. The full InChI is InChI=1S/2C7H10F6.6C7H13F3.C6H8F6.4C6H14/c1-4(2)3-5(6(8,9)10)7(11,12)13;1-2-3-4-5(6(8,9)10)7(11,12)13;1-5(2)6(3,4)7(8,9)10;1-4-5-6(2,3)7(8,9)10;1-4-5(2)6(3)7(8,9)10;1-3-4-6(2)5-7(8,9)10;1-3-4-5-6(2)7(8,9)10;1-2-3-4-5-6-7(8,9)10;1-2-3-4(5(7,8)9)6(10,11)12;2*1-5-6(2,3)4;1-5(2)6(3)4;1-4-6(3)5-2/h4-5H,3H2,1-2H3;5H,2-4H2,1H3;5H,1-4H3;4-5H2,1-3H3;5-6H,4H2,1-3H3;2*6H,3-5H2,1-2H3;2-6H2,1H3;4H,2-3H2,1H3;2*5H2,1-4H3;5-6H,1-4H3;6H,4-5H2,1-3H3/t;;;;5-,6?;2*6-;;;;;;/m....000....../s1.

What are the key properties of bis(2,2-dimethylbutane);2,3-dimethylbutane;3-methylpentane;1,1,1-trifluoro-2,2-dimethylpentane;(3S)-1,1,1-trifluoro-2,3-dimethylpentane;1,1,1-trifluoroheptane;(2S)-1,1,1-trifluoro-2-methylhexane;(3S)-1,1,1-trifluoro-3-methylhexane;1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentane;1,1,1-trifluoro-2-(trifluoromethyl)hexane;1,1,1-trifluoro-2-(trifluoromethyl)pentane;1,1,1-trifluoro-2,2,3-trimethylbutane?

bis(2,2-dimethylbutane);2,3-dimethylbutane;3-methylpentane;1,1,1-trifluoro-2,2-dimethylpentane;(3S)-1,1,1-trifluoro-2,3-dimethylpentane;1,1,1-trifluoroheptane;(2S)-1,1,1-trifluoro-2-methylhexane;(3S)-1,1,1-trifluoro-3-methylhexane;1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentane;1,1,1-trifluoro-2-(trifluoromethyl)hexane;1,1,1-trifluoro-2-(trifluoromethyl)pentane;1,1,1-trifluoro-2,2,3-trimethylbutane has a molecular weight of 1880.17 g/mol, XLogP of 40.95, 25 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2,2-dimethylbutane);2,3-dimethylbutane;3-methylpentane;1,1,1-trifluoro-2,2-dimethylpentane;(3S)-1,1,1-trifluoro-2,3-dimethylpentane;1,1,1-trifluoroheptane;(2S)-1,1,1-trifluoro-2-methylhexane;(3S)-1,1,1-trifluoro-3-methylhexane;1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentane;1,1,1-trifluoro-2-(trifluoromethyl)hexane;1,1,1-trifluoro-2-(trifluoromethyl)pentane;1,1,1-trifluoro-2,2,3-trimethylbutane is sourced from PubChem (CID 163881913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).