1-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoroheptyl)-4-(2,3,3,4,5,5,6,6,7,7,7-undecafluoroheptan-2-yl)benzene

C20H11F23 — CID 167303395

IUPAC1-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoroheptyl)-4-(2,3,3,4,5,5,6,6,7,7,7-undecafluoroheptan-2-yl)benzene
SMILESCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(C(C)(F)C(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C20H11F23/c1-10(22,13(27,28)9(21)14(29,30)17(35,36)20(41,42)43)7-3-5-8(6-4-7)12(25,26)16(33,34)19(39,40)18(37,38)15(31,32)11(2,23)24/h3-6,9H,1-2H3
InChIKeyKYULLOAKXDLMAX-UHFFFAOYSA-N
MW688.26 g/mol
LogP9.97
Rot. Bonds11

About 1-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoroheptyl)-4-(2,3,3,4,5,5,6,6,7,7,7-undecafluoroheptan-2-yl)benzene

1-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoroheptyl)-4-(2,3,3,4,5,5,6,6,7,7,7-undecafluoroheptan-2-yl)benzene (PubChem CID 167303395) has the molecular formula C20H11F23 and a molecular weight of 688.26 g/mol. Its IUPAC name is 1-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoroheptyl)-4-(2,3,3,4,5,5,6,6,7,7,7-undecafluoroheptan-2-yl)benzene.

Molecular Properties

Compound Name1-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoroheptyl)-4-(2,3,3,4,5,5,6,6,7,7,7-undecafluoroheptan-2-yl)benzene
PubChem CID167303395
Molecular FormulaC20H11F23
Molecular Weight688.26 g/mol
Exact Mass688.05
IUPAC Name1-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoroheptyl)-4-(2,3,3,4,5,5,6,6,7,7,7-undecafluoroheptan-2-yl)benzene
SMILESCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(C(C)(F)C(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C20H11F23/c1-10(22,13(27,28)9(21)14(29,30)17(35,36)20(41,42)43)7-3-5-8(6-4-7)12(25,26)16(33,34)19(39,40)18(37,38)15(31,32)11(2,23)24/h3-6,9H,1-2H3
InChIKeyKYULLOAKXDLMAX-UHFFFAOYSA-N
XLogP9.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.26
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoroheptyl)-4-(2,3,3,4,5,5,6,6,7,7,7-undecafluoroheptan-2-yl)benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoroheptyl)-4-(2,3,3,4,5,5,6,6,7,7,7-undecafluoroheptan-2-yl)benzene?
The IUPAC name of 1-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoroheptyl)-4-(2,3,3,4,5,5,6,6,7,7,7-undecafluoroheptan-2-yl)benzene (CID 167303395) is 1-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoroheptyl)-4-(2,3,3,4,5,5,6,6,7,7,7-undecafluoroheptan-2-yl)benzene.
What is the SMILES notation for 1-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoroheptyl)-4-(2,3,3,4,5,5,6,6,7,7,7-undecafluoroheptan-2-yl)benzene?
The canonical SMILES for 1-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoroheptyl)-4-(2,3,3,4,5,5,6,6,7,7,7-undecafluoroheptan-2-yl)benzene is CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(C(C)(F)C(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 1-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoroheptyl)-4-(2,3,3,4,5,5,6,6,7,7,7-undecafluoroheptan-2-yl)benzene?
The InChIKey is KYULLOAKXDLMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F23/c1-10(22,13(27,28)9(21)14(29,30)17(35,36)20(41,42)43)7-3-5-8(6-4-7)12(25,26)16(33,34)19(39,40)18(37,38)15(31,32)11(2,23)24/h3-6,9H,1-2H3.
What are the key properties of 1-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoroheptyl)-4-(2,3,3,4,5,5,6,6,7,7,7-undecafluoroheptan-2-yl)benzene?
1-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoroheptyl)-4-(2,3,3,4,5,5,6,6,7,7,7-undecafluoroheptan-2-yl)benzene has a molecular weight of 688.26 g/mol, XLogP of 9.97, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoroheptyl)-4-(2,3,3,4,5,5,6,6,7,7,7-undecafluoroheptan-2-yl)benzene is sourced from PubChem (CID 167303395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).