butane;bis(2,2-dimethylbutane);bis(2-methylbutane);bis(2-methylpentane);bis(1,1,1-trifluorobutane);bis(1,1,1-trifluoro-2-methylbutane)

C60H132F12 — CID 161063659

About butane;bis(2,2-dimethylbutane);bis(2-methylbutane);bis(2-methylpentane);bis(1,1,1-trifluorobutane);bis(1,1,1-trifluoro-2-methylbutane)

butane;bis(2,2-dimethylbutane);bis(2-methylbutane);bis(2-methylpentane);bis(1,1,1-trifluorobutane);bis(1,1,1-trifluoro-2-methylbutane) (PubChem CID 161063659) has the molecular formula C60H132F12 and a molecular weight of 1081.69 g/mol. Its IUPAC name is butane;bis(2,2-dimethylbutane);bis(2-methylbutane);bis(2-methylpentane);bis(1,1,1-trifluorobutane);bis(1,1,1-trifluoro-2-methylbutane).

Molecular Properties

• Compound Name: butane;bis(2,2-dimethylbutane);bis(2-methylbutane);bis(2-methylpentane);bis(1,1,1-trifluorobutane);bis(1,1,1-trifluoro-2-methylbutane)
• PubChem CID: 161063659
• Molecular Formula: C60H132F12
• Molecular Weight: 1081.69 g/mol
• Exact Mass: 1081.01
• IUPAC Name: butane;bis(2,2-dimethylbutane);bis(2-methylbutane);bis(2-methylpentane);bis(1,1,1-trifluorobutane);bis(1,1,1-trifluoro-2-methylbutane)
• SMILES: CCC(C)(C)C.CCC(C)(C)C.CCC(C)C.CCC(C)C.CCC(C)C(F)(F)F.CCC(C)C(F)(F)F.CCCC.CCCC.CCCC(C)C.CCCC(C)C.CCCC(F)(F)F.CCCC(F)(F)F
• InChI: InChI=1S/4C6H14.2C5H9F3.2C5H12.2C4H7F3.2C4H10/c2*1-5-6(2,3)4;2*1-4-5-6(2)3;2*1-3-4(2)5(6,7)8;2*1-4-5(2)3;2*1-2-3-4(5,6)7;2*1-3-4-2/h2*5H2,1-4H3;2*6H,4-5H2,1-3H3;2*4H,3H2,1-2H3;2*5H,4H2,1-3H3;2*2-3H2,1H3;2*3-4H2,1-2H3
• InChIKey: UDSOIYQHHGTDEG-UHFFFAOYSA-N
• XLogP: 27.37
• TPSA: 0.00 Ų
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1081.69
LogP ≤ 5	27.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of butane;bis(2,2-dimethylbutane);bis(2-methylbutane);bis(2-methylpentane);bis(1,1,1-trifluorobutane);bis(1,1,1-trifluoro-2-methylbutane)?

The IUPAC name of butane;bis(2,2-dimethylbutane);bis(2-methylbutane);bis(2-methylpentane);bis(1,1,1-trifluorobutane);bis(1,1,1-trifluoro-2-methylbutane) (CID 161063659) is butane;bis(2,2-dimethylbutane);bis(2-methylbutane);bis(2-methylpentane);bis(1,1,1-trifluorobutane);bis(1,1,1-trifluoro-2-methylbutane).

What is the SMILES notation for butane;bis(2,2-dimethylbutane);bis(2-methylbutane);bis(2-methylpentane);bis(1,1,1-trifluorobutane);bis(1,1,1-trifluoro-2-methylbutane)?

The canonical SMILES for butane;bis(2,2-dimethylbutane);bis(2-methylbutane);bis(2-methylpentane);bis(1,1,1-trifluorobutane);bis(1,1,1-trifluoro-2-methylbutane) is CCC(C)(C)C.CCC(C)(C)C.CCC(C)C.CCC(C)C.CCC(C)C(F)(F)F.CCC(C)C(F)(F)F.CCCC.CCCC.CCCC(C)C.CCCC(C)C.CCCC(F)(F)F.CCCC(F)(F)F.

What is the InChIKey of butane;bis(2,2-dimethylbutane);bis(2-methylbutane);bis(2-methylpentane);bis(1,1,1-trifluorobutane);bis(1,1,1-trifluoro-2-methylbutane)?

The InChIKey is UDSOIYQHHGTDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/4C6H14.2C5H9F3.2C5H12.2C4H7F3.2C4H10/c2*1-5-6(2,3)4;2*1-4-5-6(2)3;2*1-3-4(2)5(6,7)8;2*1-4-5(2)3;2*1-2-3-4(5,6)7;2*1-3-4-2/h2*5H2,1-4H3;2*6H,4-5H2,1-3H3;2*4H,3H2,1-2H3;2*5H,4H2,1-3H3;2*2-3H2,1H3;2*3-4H2,1-2H3.

What are the key properties of butane;bis(2,2-dimethylbutane);bis(2-methylbutane);bis(2-methylpentane);bis(1,1,1-trifluorobutane);bis(1,1,1-trifluoro-2-methylbutane)?

butane;bis(2,2-dimethylbutane);bis(2-methylbutane);bis(2-methylpentane);bis(1,1,1-trifluorobutane);bis(1,1,1-trifluoro-2-methylbutane) has a molecular weight of 1081.69 g/mol, XLogP of 27.37, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for butane;bis(2,2-dimethylbutane);bis(2-methylbutane);bis(2-methylpentane);bis(1,1,1-trifluorobutane);bis(1,1,1-trifluoro-2-methylbutane) is sourced from PubChem (CID 161063659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).