1,1-difluoro-4-methylcyclohexane;2,2-dimethylpropane;ethane;3-fluoro-3-methylpentane;2-methylbutane;2-methylpropane;propane;1,1,1-trifluoro-2-methylbutane;(3S)-1,1,1-trifluoro-3-methylpentane;1,1,1-trifluoro-2-methylpropane

C47H100F12 — CID 165087868

About 1,1-difluoro-4-methylcyclohexane;2,2-dimethylpropane;ethane;3-fluoro-3-methylpentane;2-methylbutane;2-methylpropane;propane;1,1,1-trifluoro-2-methylbutane;(3S)-1,1,1-trifluoro-3-methylpentane;1,1,1-trifluoro-2-methylpropane

1,1-difluoro-4-methylcyclohexane;2,2-dimethylpropane;ethane;3-fluoro-3-methylpentane;2-methylbutane;2-methylpropane;propane;1,1,1-trifluoro-2-methylbutane;(3S)-1,1,1-trifluoro-3-methylpentane;1,1,1-trifluoro-2-methylpropane (PubChem CID 165087868) has the molecular formula C47H100F12 and a molecular weight of 893.29 g/mol. Its IUPAC name is 1,1-difluoro-4-methylcyclohexane;2,2-dimethylpropane;ethane;3-fluoro-3-methylpentane;2-methylbutane;2-methylpropane;propane;1,1,1-trifluoro-2-methylbutane;(3S)-1,1,1-trifluoro-3-methylpentane;1,1,1-trifluoro-2-methylpropane.

Molecular Properties

• Compound Name: 1,1-difluoro-4-methylcyclohexane;2,2-dimethylpropane;ethane;3-fluoro-3-methylpentane;2-methylbutane;2-methylpropane;propane;1,1,1-trifluoro-2-methylbutane;(3S)-1,1,1-trifluoro-3-methylpentane;1,1,1-trifluoro-2-methylpropane
• PubChem CID: 165087868
• Molecular Formula: C47H100F12
• Molecular Weight: 893.29 g/mol
• Exact Mass: 892.76
• IUPAC Name: 1,1-difluoro-4-methylcyclohexane;2,2-dimethylpropane;ethane;3-fluoro-3-methylpentane;2-methylbutane;2-methylpropane;propane;1,1,1-trifluoro-2-methylbutane;(3S)-1,1,1-trifluoro-3-methylpentane;1,1,1-trifluoro-2-methylpropane
• SMILES: CC.CC(C)(C)C.CC(C)C.CC(C)C(F)(F)F.CC1CCC(F)(F)CC1.CCC.CCC(C)(F)CC.CCC(C)C.CCC(C)C(F)(F)F.CC[C@H](C)CC(F)(F)F
• InChI: InChI=1S/C7H12F2.C6H11F3.C6H13F.C5H9F3.2C5H12.C4H7F3.C4H10.C3H8.C2H6/c1-6-2-4-7(8,9)5-3-6;1-3-5(2)4-6(7,8)9;1-4-6(3,7)5-2;1-3-4(2)5(6,7)8;1-5(2,3)4;1-4-5(2)3;1-3(2)4(5,6)7;1-4(2)3;1-3-2;1-2/h6H,2-5H2,1H3;5H,3-4H2,1-2H3;4-5H2,1-3H3;4H,3H2,1-2H3;1-4H3;5H,4H2,1-3H3;3H,1-2H3;4H,1-3H3;3H2,1-2H3;1-2H3/t;5-;;;;;;;;/m.0......../s1
• InChIKey: WEUBPXQXORPSBM-DHXGPDQHSA-N
• XLogP: 21.36
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.29
LogP ≤ 5	21.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-4-methylcyclohexane;2,2-dimethylpropane;ethane;3-fluoro-3-methylpentane;2-methylbutane;2-methylpropane;propane;1,1,1-trifluoro-2-methylbutane;(3S)-1,1,1-trifluoro-3-methylpentane;1,1,1-trifluoro-2-methylpropane?

The IUPAC name of 1,1-difluoro-4-methylcyclohexane;2,2-dimethylpropane;ethane;3-fluoro-3-methylpentane;2-methylbutane;2-methylpropane;propane;1,1,1-trifluoro-2-methylbutane;(3S)-1,1,1-trifluoro-3-methylpentane;1,1,1-trifluoro-2-methylpropane (CID 165087868) is 1,1-difluoro-4-methylcyclohexane;2,2-dimethylpropane;ethane;3-fluoro-3-methylpentane;2-methylbutane;2-methylpropane;propane;1,1,1-trifluoro-2-methylbutane;(3S)-1,1,1-trifluoro-3-methylpentane;1,1,1-trifluoro-2-methylpropane.

What is the SMILES notation for 1,1-difluoro-4-methylcyclohexane;2,2-dimethylpropane;ethane;3-fluoro-3-methylpentane;2-methylbutane;2-methylpropane;propane;1,1,1-trifluoro-2-methylbutane;(3S)-1,1,1-trifluoro-3-methylpentane;1,1,1-trifluoro-2-methylpropane?

The canonical SMILES for 1,1-difluoro-4-methylcyclohexane;2,2-dimethylpropane;ethane;3-fluoro-3-methylpentane;2-methylbutane;2-methylpropane;propane;1,1,1-trifluoro-2-methylbutane;(3S)-1,1,1-trifluoro-3-methylpentane;1,1,1-trifluoro-2-methylpropane is CC.CC(C)(C)C.CC(C)C.CC(C)C(F)(F)F.CC1CCC(F)(F)CC1.CCC.CCC(C)(F)CC.CCC(C)C.CCC(C)C(F)(F)F.CC[C@H](C)CC(F)(F)F.

What is the InChIKey of 1,1-difluoro-4-methylcyclohexane;2,2-dimethylpropane;ethane;3-fluoro-3-methylpentane;2-methylbutane;2-methylpropane;propane;1,1,1-trifluoro-2-methylbutane;(3S)-1,1,1-trifluoro-3-methylpentane;1,1,1-trifluoro-2-methylpropane?

The InChIKey is WEUBPXQXORPSBM-DHXGPDQHSA-N. The full InChI is InChI=1S/C7H12F2.C6H11F3.C6H13F.C5H9F3.2C5H12.C4H7F3.C4H10.C3H8.C2H6/c1-6-2-4-7(8,9)5-3-6;1-3-5(2)4-6(7,8)9;1-4-6(3,7)5-2;1-3-4(2)5(6,7)8;1-5(2,3)4;1-4-5(2)3;1-3(2)4(5,6)7;1-4(2)3;1-3-2;1-2/h6H,2-5H2,1H3;5H,3-4H2,1-2H3;4-5H2,1-3H3;4H,3H2,1-2H3;1-4H3;5H,4H2,1-3H3;3H,1-2H3;4H,1-3H3;3H2,1-2H3;1-2H3/t;5-;;;;;;;;/m.0......../s1.

What are the key properties of 1,1-difluoro-4-methylcyclohexane;2,2-dimethylpropane;ethane;3-fluoro-3-methylpentane;2-methylbutane;2-methylpropane;propane;1,1,1-trifluoro-2-methylbutane;(3S)-1,1,1-trifluoro-3-methylpentane;1,1,1-trifluoro-2-methylpropane?

1,1-difluoro-4-methylcyclohexane;2,2-dimethylpropane;ethane;3-fluoro-3-methylpentane;2-methylbutane;2-methylpropane;propane;1,1,1-trifluoro-2-methylbutane;(3S)-1,1,1-trifluoro-3-methylpentane;1,1,1-trifluoro-2-methylpropane has a molecular weight of 893.29 g/mol, XLogP of 21.36, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-4-methylcyclohexane;2,2-dimethylpropane;ethane;3-fluoro-3-methylpentane;2-methylbutane;2-methylpropane;propane;1,1,1-trifluoro-2-methylbutane;(3S)-1,1,1-trifluoro-3-methylpentane;1,1,1-trifluoro-2-methylpropane is sourced from PubChem (CID 165087868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).