1,2,3-tris(1,1,2,2,2-pentafluoroethyl)benzene

C12H3F15 — CID 123209727

IUPAC1,2,3-tris(1,1,2,2,2-pentafluoroethyl)benzene
SMILESFC(F)(F)C(F)(F)c1cccc(C(F)(F)C(F)(F)F)c1C(F)(F)C(F)(F)F
InChIInChI=1S/C12H3F15/c13-7(14,10(19,20)21)4-2-1-3-5(8(15,16)11(22,23)24)6(4)9(17,18)12(25,26)27/h1-3H
InChIKeyTVJRHYXYRNVWOZ-UHFFFAOYSA-N
MW432.13 g/mol
LogP6.65
Rot. Bonds3

About 1,2,3-tris(1,1,2,2,2-pentafluoroethyl)benzene

1,2,3-tris(1,1,2,2,2-pentafluoroethyl)benzene (PubChem CID 123209727) has the molecular formula C12H3F15 and a molecular weight of 432.13 g/mol. Its IUPAC name is 1,2,3-tris(1,1,2,2,2-pentafluoroethyl)benzene.

Molecular Properties

Compound Name1,2,3-tris(1,1,2,2,2-pentafluoroethyl)benzene
PubChem CID123209727
Molecular FormulaC12H3F15
Molecular Weight432.13 g/mol
Exact Mass432.00
IUPAC Name1,2,3-tris(1,1,2,2,2-pentafluoroethyl)benzene
SMILESFC(F)(F)C(F)(F)c1cccc(C(F)(F)C(F)(F)F)c1C(F)(F)C(F)(F)F
InChIInChI=1S/C12H3F15/c13-7(14,10(19,20)21)4-2-1-3-5(8(15,16)11(22,23)24)6(4)9(17,18)12(25,26)27/h1-3H
InChIKeyTVJRHYXYRNVWOZ-UHFFFAOYSA-N
XLogP6.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.13
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

oxo-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]sulfanium
CID 162540630
1-(1,1,2,2,2-pentafluoroethyl)-2-phenylbenzene
CID 139366997
[3-amino-2-(1,1,2,2,2-pentafluoroethyl)phenyl]boronic acid
CID 139652160
[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-triphenylphosphanium fluoride
CID 160794624
1,5-bis(1,1-difluoro-2,2-dimethylpropyl)naphthalene
CID 139893704
3-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]propan-1-amine
CID 84729115
methyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
CID 14007750
N-[[2-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline
CID 91805173
2-(1,1,2,2,3,3,3-heptafluoropropyl)benzene-1,3-dicarboxylic acid
CID 154265590
3-[1-[3-amino-2-(trifluoromethyl)phenyl]-1,2,2,3,3,3-hexafluoropropyl]-2-(trifluoromethyl)aniline
CID 54502492
ethyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
CID 53392900
1-[[2-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-2-phenylhydrazine
CID 169387110

Frequently Asked Questions

What is the IUPAC name of 1,2,3-tris(1,1,2,2,2-pentafluoroethyl)benzene?
The IUPAC name of 1,2,3-tris(1,1,2,2,2-pentafluoroethyl)benzene (CID 123209727) is 1,2,3-tris(1,1,2,2,2-pentafluoroethyl)benzene.
What is the SMILES notation for 1,2,3-tris(1,1,2,2,2-pentafluoroethyl)benzene?
The canonical SMILES for 1,2,3-tris(1,1,2,2,2-pentafluoroethyl)benzene is FC(F)(F)C(F)(F)c1cccc(C(F)(F)C(F)(F)F)c1C(F)(F)C(F)(F)F.
What is the InChIKey of 1,2,3-tris(1,1,2,2,2-pentafluoroethyl)benzene?
The InChIKey is TVJRHYXYRNVWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3F15/c13-7(14,10(19,20)21)4-2-1-3-5(8(15,16)11(22,23)24)6(4)9(17,18)12(25,26)27/h1-3H.
What are the key properties of 1,2,3-tris(1,1,2,2,2-pentafluoroethyl)benzene?
1,2,3-tris(1,1,2,2,2-pentafluoroethyl)benzene has a molecular weight of 432.13 g/mol, XLogP of 6.65, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tris(1,1,2,2,2-pentafluoroethyl)benzene is sourced from PubChem (CID 123209727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).