1,3-bis(chloromethyl)-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene

C₁₂H₇Cl₂F₉ — CID 123136322

About 1,3-bis(chloromethyl)-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene

1,3-bis(chloromethyl)-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene (PubChem CID 123136322) has the molecular formula C₁₂H₇Cl₂F₉ and a molecular weight of 393.08 g/mol. Its IUPAC name is 1,3-bis(chloromethyl)-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene.

Molecular Properties

• Compound Name: 1,3-bis(chloromethyl)-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene
• PubChem CID: 123136322
• Molecular Formula: C₁₂H₇Cl₂F₉
• Molecular Weight: 393.08 g/mol
• Exact Mass: 391.98
• IUPAC Name: 1,3-bis(chloromethyl)-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene
• SMILES: FC(F)(F)C(F)(F)C(F)(c1cc(CCl)cc(CCl)c1)C(F)(F)F
• InChI: InChI=1S/C12H7Cl2F9/c13-4-6-1-7(5-14)3-8(2-6)9(15,11(18,19)20)10(16,17)12(21,22)23/h1-3H,4-5H2
• InChIKey: IWXQKUPQHNQCSP-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.08
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(chloromethyl)-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene?

The IUPAC name of 1,3-bis(chloromethyl)-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene (CID 123136322) is 1,3-bis(chloromethyl)-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene.

What is the SMILES notation for 1,3-bis(chloromethyl)-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene?

The canonical SMILES for 1,3-bis(chloromethyl)-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene is FC(F)(F)C(F)(F)C(F)(c1cc(CCl)cc(CCl)c1)C(F)(F)F.

What is the InChIKey of 1,3-bis(chloromethyl)-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene?

The InChIKey is IWXQKUPQHNQCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2F9/c13-4-6-1-7(5-14)3-8(2-6)9(15,11(18,19)20)10(16,17)12(21,22)23/h1-3H,4-5H2.

What are the key properties of 1,3-bis(chloromethyl)-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene?

1,3-bis(chloromethyl)-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene has a molecular weight of 393.08 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis(chloromethyl)-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene is sourced from PubChem (CID 123136322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123136322 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.