1,2,3,4,5-pentafluoro-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene

C9F12 — CID 15395657

IUPAC1,2,3,4,5-pentafluoro-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene
SMILESFc1c(F)c(F)c(C(F)(C(F)(F)F)C(F)(F)F)c(F)c1F
InChIInChI=1S/C9F12/c10-2-1(3(11)5(13)6(14)4(2)12)7(15,8(16,17)18)9(19,20)21
InChIKeyMESQHETYOOSPOO-UHFFFAOYSA-N
MW336.08 g/mol
LogP4.67
Rot. Bonds1

About 1,2,3,4,5-pentafluoro-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene

1,2,3,4,5-pentafluoro-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene (PubChem CID 15395657) has the molecular formula C9F12 and a molecular weight of 336.08 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene
PubChem CID15395657
Molecular FormulaC9F12
Molecular Weight336.08 g/mol
Exact Mass335.98
IUPAC Name1,2,3,4,5-pentafluoro-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene
SMILESFc1c(F)c(F)c(C(F)(C(F)(F)F)C(F)(F)F)c(F)c1F
InChIInChI=1S/C9F12/c10-2-1(3(11)5(13)6(14)4(2)12)7(15,8(16,17)18)9(19,20)21
InChIKeyMESQHETYOOSPOO-UHFFFAOYSA-N
XLogP4.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.08
LogP ≤ 54.67
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene (CID 15395657) is 1,2,3,4,5-pentafluoro-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene is Fc1c(F)c(F)c(C(F)(C(F)(F)F)C(F)(F)F)c(F)c1F.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene?
The InChIKey is MESQHETYOOSPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9F12/c10-2-1(3(11)5(13)6(14)4(2)12)7(15,8(16,17)18)9(19,20)21.
What are the key properties of 1,2,3,4,5-pentafluoro-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene?
1,2,3,4,5-pentafluoro-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene has a molecular weight of 336.08 g/mol, XLogP of 4.67, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene is sourced from PubChem (CID 15395657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).