1,3-bis(1,1,2,2,3,3,3-heptafluoropropyl)-5-methylbenzene

C13H6F14 — CID 89035185

IUPAC1,3-bis(1,1,2,2,3,3,3-heptafluoropropyl)-5-methylbenzene
SMILESCc1cc(C(F)(F)C(F)(F)C(F)(F)F)cc(C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C13H6F14/c1-5-2-6(8(14,15)10(18,19)12(22,23)24)4-7(3-5)9(16,17)11(20,21)13(25,26)27/h2-4H,1H3
InChIKeyJNWSAEIMOILHNI-UHFFFAOYSA-N
MW428.16 g/mol
LogP6.57
Rot. Bonds4

About 1,3-bis(1,1,2,2,3,3,3-heptafluoropropyl)-5-methylbenzene

1,3-bis(1,1,2,2,3,3,3-heptafluoropropyl)-5-methylbenzene (PubChem CID 89035185) has the molecular formula C13H6F14 and a molecular weight of 428.16 g/mol. Its IUPAC name is 1,3-bis(1,1,2,2,3,3,3-heptafluoropropyl)-5-methylbenzene.

Molecular Properties

Compound Name1,3-bis(1,1,2,2,3,3,3-heptafluoropropyl)-5-methylbenzene
PubChem CID89035185
Molecular FormulaC13H6F14
Molecular Weight428.16 g/mol
Exact Mass428.02
IUPAC Name1,3-bis(1,1,2,2,3,3,3-heptafluoropropyl)-5-methylbenzene
SMILESCc1cc(C(F)(F)C(F)(F)C(F)(F)F)cc(C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C13H6F14/c1-5-2-6(8(14,15)10(18,19)12(22,23)24)4-7(3-5)9(16,17)11(20,21)13(25,26)27/h2-4H,1H3
InChIKeyJNWSAEIMOILHNI-UHFFFAOYSA-N
XLogP6.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.16
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(1,1,2,2,3,3,3-heptafluoropropyl)-5-methylbenzene?
The IUPAC name of 1,3-bis(1,1,2,2,3,3,3-heptafluoropropyl)-5-methylbenzene (CID 89035185) is 1,3-bis(1,1,2,2,3,3,3-heptafluoropropyl)-5-methylbenzene.
What is the SMILES notation for 1,3-bis(1,1,2,2,3,3,3-heptafluoropropyl)-5-methylbenzene?
The canonical SMILES for 1,3-bis(1,1,2,2,3,3,3-heptafluoropropyl)-5-methylbenzene is Cc1cc(C(F)(F)C(F)(F)C(F)(F)F)cc(C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 1,3-bis(1,1,2,2,3,3,3-heptafluoropropyl)-5-methylbenzene?
The InChIKey is JNWSAEIMOILHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F14/c1-5-2-6(8(14,15)10(18,19)12(22,23)24)4-7(3-5)9(16,17)11(20,21)13(25,26)27/h2-4H,1H3.
What are the key properties of 1,3-bis(1,1,2,2,3,3,3-heptafluoropropyl)-5-methylbenzene?
1,3-bis(1,1,2,2,3,3,3-heptafluoropropyl)-5-methylbenzene has a molecular weight of 428.16 g/mol, XLogP of 6.57, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1,1,2,2,3,3,3-heptafluoropropyl)-5-methylbenzene is sourced from PubChem (CID 89035185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).