[1,1,1,2,3,3,4,5,5,6,7,7,7-tridecafluoro-4,6-bis(trifluoromethyl)heptan-2-yl]benzene

C15H5F19 — CID 123334559

IUPAC[1,1,1,2,3,3,4,5,5,6,7,7,7-tridecafluoro-4,6-bis(trifluoromethyl)heptan-2-yl]benzene
SMILESFC(F)(F)C(F)(c1ccccc1)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H5F19/c16-7(12(23,24)25,6-4-2-1-3-5-6)10(19,20)8(17,13(26,27)28)11(21,22)9(18,14(29,30)31)15(32,33)34/h1-5H
InChIKeyRZIWBWVIDDTREI-UHFFFAOYSA-N
MW546.17 g/mol
LogP7.79
Rot. Bonds5

About [1,1,1,2,3,3,4,5,5,6,7,7,7-tridecafluoro-4,6-bis(trifluoromethyl)heptan-2-yl]benzene

[1,1,1,2,3,3,4,5,5,6,7,7,7-tridecafluoro-4,6-bis(trifluoromethyl)heptan-2-yl]benzene (PubChem CID 123334559) has the molecular formula C15H5F19 and a molecular weight of 546.17 g/mol. Its IUPAC name is [1,1,1,2,3,3,4,5,5,6,7,7,7-tridecafluoro-4,6-bis(trifluoromethyl)heptan-2-yl]benzene.

Molecular Properties

Compound Name[1,1,1,2,3,3,4,5,5,6,7,7,7-tridecafluoro-4,6-bis(trifluoromethyl)heptan-2-yl]benzene
PubChem CID123334559
Molecular FormulaC15H5F19
Molecular Weight546.17 g/mol
Exact Mass546.01
IUPAC Name[1,1,1,2,3,3,4,5,5,6,7,7,7-tridecafluoro-4,6-bis(trifluoromethyl)heptan-2-yl]benzene
SMILESFC(F)(F)C(F)(c1ccccc1)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H5F19/c16-7(12(23,24)25,6-4-2-1-3-5-6)10(19,20)8(17,13(26,27)28)11(21,22)9(18,14(29,30)31)15(32,33)34/h1-5H
InChIKeyRZIWBWVIDDTREI-UHFFFAOYSA-N
XLogP7.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.17
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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trifluoromethylbenzene;dihydrochloride
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1,1,1,3,3,4,4,4-octafluoro-2-phenylbutan-2-ol
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1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-olate
CID 3796459
(3,6-diethyl-4,5,5-trifluoro-3,6-dimethyloctan-4-yl)benzene
CID 70994666
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Frequently Asked Questions

What is the IUPAC name of [1,1,1,2,3,3,4,5,5,6,7,7,7-tridecafluoro-4,6-bis(trifluoromethyl)heptan-2-yl]benzene?
The IUPAC name of [1,1,1,2,3,3,4,5,5,6,7,7,7-tridecafluoro-4,6-bis(trifluoromethyl)heptan-2-yl]benzene (CID 123334559) is [1,1,1,2,3,3,4,5,5,6,7,7,7-tridecafluoro-4,6-bis(trifluoromethyl)heptan-2-yl]benzene.
What is the SMILES notation for [1,1,1,2,3,3,4,5,5,6,7,7,7-tridecafluoro-4,6-bis(trifluoromethyl)heptan-2-yl]benzene?
The canonical SMILES for [1,1,1,2,3,3,4,5,5,6,7,7,7-tridecafluoro-4,6-bis(trifluoromethyl)heptan-2-yl]benzene is FC(F)(F)C(F)(c1ccccc1)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1,1,1,2,3,3,4,5,5,6,7,7,7-tridecafluoro-4,6-bis(trifluoromethyl)heptan-2-yl]benzene?
The InChIKey is RZIWBWVIDDTREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H5F19/c16-7(12(23,24)25,6-4-2-1-3-5-6)10(19,20)8(17,13(26,27)28)11(21,22)9(18,14(29,30)31)15(32,33)34/h1-5H.
What are the key properties of [1,1,1,2,3,3,4,5,5,6,7,7,7-tridecafluoro-4,6-bis(trifluoromethyl)heptan-2-yl]benzene?
[1,1,1,2,3,3,4,5,5,6,7,7,7-tridecafluoro-4,6-bis(trifluoromethyl)heptan-2-yl]benzene has a molecular weight of 546.17 g/mol, XLogP of 7.79, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,2,3,3,4,5,5,6,7,7,7-tridecafluoro-4,6-bis(trifluoromethyl)heptan-2-yl]benzene is sourced from PubChem (CID 123334559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).