bis(2,2-dimethylbutane);2,3-dimethylbutane;3-methylpentane;1,1,1-trifluoroheptane;(2S)-1,1,1-trifluoro-2-methylhexane

C38H82F6 — CID 165037121

About bis(2,2-dimethylbutane);2,3-dimethylbutane;3-methylpentane;1,1,1-trifluoroheptane;(2S)-1,1,1-trifluoro-2-methylhexane

bis(2,2-dimethylbutane);2,3-dimethylbutane;3-methylpentane;1,1,1-trifluoroheptane;(2S)-1,1,1-trifluoro-2-methylhexane (PubChem CID 165037121) has the molecular formula C38H82F6 and a molecular weight of 653.06 g/mol. Its IUPAC name is bis(2,2-dimethylbutane);2,3-dimethylbutane;3-methylpentane;1,1,1-trifluoroheptane;(2S)-1,1,1-trifluoro-2-methylhexane.

Molecular Properties

• Compound Name: bis(2,2-dimethylbutane);2,3-dimethylbutane;3-methylpentane;1,1,1-trifluoroheptane;(2S)-1,1,1-trifluoro-2-methylhexane
• PubChem CID: 165037121
• Molecular Formula: C38H82F6
• Molecular Weight: 653.06 g/mol
• Exact Mass: 652.63
• IUPAC Name: bis(2,2-dimethylbutane);2,3-dimethylbutane;3-methylpentane;1,1,1-trifluoroheptane;(2S)-1,1,1-trifluoro-2-methylhexane
• SMILES: CC(C)C(C)C.CCC(C)(C)C.CCC(C)(C)C.CCC(C)CC.CCCCCCC(F)(F)F.CCCC[C@H](C)C(F)(F)F
• InChI: InChI=1S/2C7H13F3.4C6H14/c1-3-4-5-6(2)7(8,9)10;1-2-3-4-5-6-7(8,9)10;2*1-5-6(2,3)4;1-5(2)6(3)4;1-4-6(3)5-2/h6H,3-5H2,1-2H3;2-6H2,1H3;2*5H2,1-4H3;5-6H,1-4H3;6H,4-5H2,1-3H3/t6-;;;;;/m0...../s1
• InChIKey: NOBGTNUHWYKESJ-WVSASELKSA-N
• XLogP: 16.52
• TPSA: 0.00 Ų
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.06
LogP ≤ 5	16.52
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-trifluoroheptane;(2S)-1,1,1-trifluoro-2-methylhexane?

The IUPAC name of bis(2,2-dimethylbutane);2,3-dimethylbutane;3-methylpentane;1,1,1-trifluoroheptane;(2S)-1,1,1-trifluoro-2-methylhexane (CID 165037121) is bis(2,2-dimethylbutane);2,3-dimethylbutane;3-methylpentane;1,1,1-trifluoroheptane;(2S)-1,1,1-trifluoro-2-methylhexane.

What is the SMILES notation for bis(2,2-dimethylbutane);2,3-dimethylbutane;3-methylpentane;1,1,1-trifluoroheptane;(2S)-1,1,1-trifluoro-2-methylhexane?

The canonical SMILES for bis(2,2-dimethylbutane);2,3-dimethylbutane;3-methylpentane;1,1,1-trifluoroheptane;(2S)-1,1,1-trifluoro-2-methylhexane is CC(C)C(C)C.CCC(C)(C)C.CCC(C)(C)C.CCC(C)CC.CCCCCCC(F)(F)F.CCCC[C@H](C)C(F)(F)F.

What is the InChIKey of bis(2,2-dimethylbutane);2,3-dimethylbutane;3-methylpentane;1,1,1-trifluoroheptane;(2S)-1,1,1-trifluoro-2-methylhexane?

The InChIKey is NOBGTNUHWYKESJ-WVSASELKSA-N. The full InChI is InChI=1S/2C7H13F3.4C6H14/c1-3-4-5-6(2)7(8,9)10;1-2-3-4-5-6-7(8,9)10;2*1-5-6(2,3)4;1-5(2)6(3)4;1-4-6(3)5-2/h6H,3-5H2,1-2H3;2-6H2,1H3;2*5H2,1-4H3;5-6H,1-4H3;6H,4-5H2,1-3H3/t6-;;;;;/m0...../s1.

What are the key properties of bis(2,2-dimethylbutane);2,3-dimethylbutane;3-methylpentane;1,1,1-trifluoroheptane;(2S)-1,1,1-trifluoro-2-methylhexane?

bis(2,2-dimethylbutane);2,3-dimethylbutane;3-methylpentane;1,1,1-trifluoroheptane;(2S)-1,1,1-trifluoro-2-methylhexane has a molecular weight of 653.06 g/mol, XLogP of 16.52, 10 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-trifluoroheptane;(2S)-1,1,1-trifluoro-2-methylhexane is sourced from PubChem (CID 165037121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).