bis(1,1-difluoro-2-methylbutane);bis(1-fluoro-2-methylbutane);methane;tris(2-methylbutane);1,1,1-trifluoro-2-methylbutane

C41H91F9 — CID 159660657

About bis(1,1-difluoro-2-methylbutane);bis(1-fluoro-2-methylbutane);methane;tris(2-methylbutane);1,1,1-trifluoro-2-methylbutane

bis(1,1-difluoro-2-methylbutane);bis(1-fluoro-2-methylbutane);methane;tris(2-methylbutane);1,1,1-trifluoro-2-methylbutane (PubChem CID 159660657) has the molecular formula C41H91F9 and a molecular weight of 755.16 g/mol. Its IUPAC name is bis(1,1-difluoro-2-methylbutane);bis(1-fluoro-2-methylbutane);methane;tris(2-methylbutane);1,1,1-trifluoro-2-methylbutane.

Molecular Properties

• Compound Name: bis(1,1-difluoro-2-methylbutane);bis(1-fluoro-2-methylbutane);methane;tris(2-methylbutane);1,1,1-trifluoro-2-methylbutane
• PubChem CID: 159660657
• Molecular Formula: C41H91F9
• Molecular Weight: 755.16 g/mol
• Exact Mass: 754.70
• IUPAC Name: bis(1,1-difluoro-2-methylbutane);bis(1-fluoro-2-methylbutane);methane;tris(2-methylbutane);1,1,1-trifluoro-2-methylbutane
• SMILES: C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C(F)(F)F.CCC(C)C(F)F.CCC(C)C(F)F.CCC(C)CF.CCC(C)CF
• InChI: InChI=1S/C5H9F3.2C5H10F2.2C5H11F.3C5H12.CH4/c1-3-4(2)5(6,7)8;2*1-3-4(2)5(6)7;2*1-3-5(2)4-6;3*1-4-5(2)3;/h4H,3H2,1-2H3;2*4-5H,3H2,1-2H3;2*5H,3-4H2,1-2H3;3*5H,4H2,1-3H3;1H4
• InChIKey: MSTHZTVPAPFBBF-UHFFFAOYSA-N
• XLogP: 17.99
• TPSA: 0.00 Ų
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.16
LogP ≤ 5	17.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of bis(1,1-difluoro-2-methylbutane);bis(1-fluoro-2-methylbutane);methane;tris(2-methylbutane);1,1,1-trifluoro-2-methylbutane?

The IUPAC name of bis(1,1-difluoro-2-methylbutane);bis(1-fluoro-2-methylbutane);methane;tris(2-methylbutane);1,1,1-trifluoro-2-methylbutane (CID 159660657) is bis(1,1-difluoro-2-methylbutane);bis(1-fluoro-2-methylbutane);methane;tris(2-methylbutane);1,1,1-trifluoro-2-methylbutane.

What is the SMILES notation for bis(1,1-difluoro-2-methylbutane);bis(1-fluoro-2-methylbutane);methane;tris(2-methylbutane);1,1,1-trifluoro-2-methylbutane?

The canonical SMILES for bis(1,1-difluoro-2-methylbutane);bis(1-fluoro-2-methylbutane);methane;tris(2-methylbutane);1,1,1-trifluoro-2-methylbutane is C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C(F)(F)F.CCC(C)C(F)F.CCC(C)C(F)F.CCC(C)CF.CCC(C)CF.

What is the InChIKey of bis(1,1-difluoro-2-methylbutane);bis(1-fluoro-2-methylbutane);methane;tris(2-methylbutane);1,1,1-trifluoro-2-methylbutane?

The InChIKey is MSTHZTVPAPFBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3.2C5H10F2.2C5H11F.3C5H12.CH4/c1-3-4(2)5(6,7)8;2*1-3-4(2)5(6)7;2*1-3-5(2)4-6;3*1-4-5(2)3;/h4H,3H2,1-2H3;2*4-5H,3H2,1-2H3;2*5H,3-4H2,1-2H3;3*5H,4H2,1-3H3;1H4.

What are the key properties of bis(1,1-difluoro-2-methylbutane);bis(1-fluoro-2-methylbutane);methane;tris(2-methylbutane);1,1,1-trifluoro-2-methylbutane?

bis(1,1-difluoro-2-methylbutane);bis(1-fluoro-2-methylbutane);methane;tris(2-methylbutane);1,1,1-trifluoro-2-methylbutane has a molecular weight of 755.16 g/mol, XLogP of 17.99, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1,1-difluoro-2-methylbutane);bis(1-fluoro-2-methylbutane);methane;tris(2-methylbutane);1,1,1-trifluoro-2-methylbutane is sourced from PubChem (CID 159660657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).