1,2,3,4-tetrafluoro-5,6-bis(1,1,2,2,3,3,3-heptafluoropropyl)benzene

C12F18 — CID 632650

IUPAC1,2,3,4-tetrafluoro-5,6-bis(1,1,2,2,3,3,3-heptafluoropropyl)benzene
SMILESFc1c(F)c(F)c(C(F)(F)C(F)(F)C(F)(F)F)c(C(F)(F)C(F)(F)C(F)(F)F)c1F
InChIInChI=1S/C12F18/c13-3-1(7(17,18)9(21,22)11(25,26)27)2(4(14)6(16)5(3)15)8(19,20)10(23,24)12(28,29)30
InChIKeyALYRQDTWAGAAGB-UHFFFAOYSA-N
MW486.10 g/mol
LogP6.82
Rot. Bonds4

About 1,2,3,4-tetrafluoro-5,6-bis(1,1,2,2,3,3,3-heptafluoropropyl)benzene

1,2,3,4-tetrafluoro-5,6-bis(1,1,2,2,3,3,3-heptafluoropropyl)benzene (PubChem CID 632650) has the molecular formula C12F18 and a molecular weight of 486.10 g/mol. Its IUPAC name is 1,2,3,4-tetrafluoro-5,6-bis(1,1,2,2,3,3,3-heptafluoropropyl)benzene.

Molecular Properties

Compound Name1,2,3,4-tetrafluoro-5,6-bis(1,1,2,2,3,3,3-heptafluoropropyl)benzene
PubChem CID632650
Molecular FormulaC12F18
Molecular Weight486.10 g/mol
Exact Mass485.97
IUPAC Name1,2,3,4-tetrafluoro-5,6-bis(1,1,2,2,3,3,3-heptafluoropropyl)benzene
SMILESFc1c(F)c(F)c(C(F)(F)C(F)(F)C(F)(F)F)c(C(F)(F)C(F)(F)C(F)(F)F)c1F
InChIInChI=1S/C12F18/c13-3-1(7(17,18)9(21,22)11(25,26)27)2(4(14)6(16)5(3)15)8(19,20)10(23,24)12(28,29)30
InChIKeyALYRQDTWAGAAGB-UHFFFAOYSA-N
XLogP6.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.10
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrafluoro-5,6-bis(1,1,2,2,3,3,3-heptafluoropropyl)benzene?
The IUPAC name of 1,2,3,4-tetrafluoro-5,6-bis(1,1,2,2,3,3,3-heptafluoropropyl)benzene (CID 632650) is 1,2,3,4-tetrafluoro-5,6-bis(1,1,2,2,3,3,3-heptafluoropropyl)benzene.
What is the SMILES notation for 1,2,3,4-tetrafluoro-5,6-bis(1,1,2,2,3,3,3-heptafluoropropyl)benzene?
The canonical SMILES for 1,2,3,4-tetrafluoro-5,6-bis(1,1,2,2,3,3,3-heptafluoropropyl)benzene is Fc1c(F)c(F)c(C(F)(F)C(F)(F)C(F)(F)F)c(C(F)(F)C(F)(F)C(F)(F)F)c1F.
What is the InChIKey of 1,2,3,4-tetrafluoro-5,6-bis(1,1,2,2,3,3,3-heptafluoropropyl)benzene?
The InChIKey is ALYRQDTWAGAAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12F18/c13-3-1(7(17,18)9(21,22)11(25,26)27)2(4(14)6(16)5(3)15)8(19,20)10(23,24)12(28,29)30.
What are the key properties of 1,2,3,4-tetrafluoro-5,6-bis(1,1,2,2,3,3,3-heptafluoropropyl)benzene?
1,2,3,4-tetrafluoro-5,6-bis(1,1,2,2,3,3,3-heptafluoropropyl)benzene has a molecular weight of 486.10 g/mol, XLogP of 6.82, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrafluoro-5,6-bis(1,1,2,2,3,3,3-heptafluoropropyl)benzene is sourced from PubChem (CID 632650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).