1,1,1,2,3,3,3-heptafluoropropan-2-ylbenzene

C9H5F7 — CID 581593

IUPAC1,1,1,2,3,3,3-heptafluoropropan-2-ylbenzene
SMILESFC(F)(F)C(F)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C9H5F7/c10-7(8(11,12)13,9(14,15)16)6-4-2-1-3-5-6/h1-5H
InChIKeyCHPJUEBSVFTIRX-UHFFFAOYSA-N
MW246.13 g/mol
LogP3.98
Rot. Bonds1

About 1,1,1,2,3,3,3-heptafluoropropan-2-ylbenzene

1,1,1,2,3,3,3-heptafluoropropan-2-ylbenzene (PubChem CID 581593) has the molecular formula C9H5F7 and a molecular weight of 246.13 g/mol. Its IUPAC name is 1,1,1,2,3,3,3-heptafluoropropan-2-ylbenzene.

Molecular Properties

Compound Name1,1,1,2,3,3,3-heptafluoropropan-2-ylbenzene
PubChem CID581593
Molecular FormulaC9H5F7
Molecular Weight246.13 g/mol
Exact Mass246.03
IUPAC Name1,1,1,2,3,3,3-heptafluoropropan-2-ylbenzene
SMILESFC(F)(F)C(F)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C9H5F7/c10-7(8(11,12)13,9(14,15)16)6-4-2-1-3-5-6/h1-5H
InChIKeyCHPJUEBSVFTIRX-UHFFFAOYSA-N
XLogP3.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.13
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,3,3,3-heptafluoropropan-2-ylbenzene?
The IUPAC name of 1,1,1,2,3,3,3-heptafluoropropan-2-ylbenzene (CID 581593) is 1,1,1,2,3,3,3-heptafluoropropan-2-ylbenzene.
What is the SMILES notation for 1,1,1,2,3,3,3-heptafluoropropan-2-ylbenzene?
The canonical SMILES for 1,1,1,2,3,3,3-heptafluoropropan-2-ylbenzene is FC(F)(F)C(F)(c1ccccc1)C(F)(F)F.
What is the InChIKey of 1,1,1,2,3,3,3-heptafluoropropan-2-ylbenzene?
The InChIKey is CHPJUEBSVFTIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F7/c10-7(8(11,12)13,9(14,15)16)6-4-2-1-3-5-6/h1-5H.
What are the key properties of 1,1,1,2,3,3,3-heptafluoropropan-2-ylbenzene?
1,1,1,2,3,3,3-heptafluoropropan-2-ylbenzene has a molecular weight of 246.13 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,3,3,3-heptafluoropropan-2-ylbenzene is sourced from PubChem (CID 581593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).