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

C12H7Cl2F9 — CID 123136322

IUPAC1,3-bis(chloromethyl)-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene
SMILESFC(F)(F)C(F)(F)C(F)(c1cc(CCl)cc(CCl)c1)C(F)(F)F
InChIInChI=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
InChIKeyIWXQKUPQHNQCSP-UHFFFAOYSA-N
MW393.08 g/mol
LogP6.09
Rot. Bonds4

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 Name1,3-bis(chloromethyl)-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene
PubChem CID123136322
Molecular FormulaC12H7Cl2F9
Molecular Weight393.08 g/mol
Exact Mass391.98
IUPAC Name1,3-bis(chloromethyl)-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene
SMILESFC(F)(F)C(F)(F)C(F)(c1cc(CCl)cc(CCl)c1)C(F)(F)F
InChIInChI=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
InChIKeyIWXQKUPQHNQCSP-UHFFFAOYSA-N
XLogP6.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.08
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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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).