1-iodo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(1,1,2,2,2-pentafluoroethyl)benzene

C12H3F14I — CID 123400315

IUPAC1-iodo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(1,1,2,2,2-pentafluoroethyl)benzene
SMILESFC(F)(F)C(F)(F)c1cc(I)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C12H3F14I/c13-7(10(18,19)20,9(16,17)12(24,25)26)4-1-5(3-6(27)2-4)8(14,15)11(21,22)23/h1-3H
InChIKeyZWLSARDDWYOYFD-UHFFFAOYSA-N
MW540.03 g/mol
LogP6.87
Rot. Bonds3

About 1-iodo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(1,1,2,2,2-pentafluoroethyl)benzene

1-iodo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(1,1,2,2,2-pentafluoroethyl)benzene (PubChem CID 123400315) has the molecular formula C12H3F14I and a molecular weight of 540.03 g/mol. Its IUPAC name is 1-iodo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(1,1,2,2,2-pentafluoroethyl)benzene.

Molecular Properties

Compound Name1-iodo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(1,1,2,2,2-pentafluoroethyl)benzene
PubChem CID123400315
Molecular FormulaC12H3F14I
Molecular Weight540.03 g/mol
Exact Mass539.91
IUPAC Name1-iodo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(1,1,2,2,2-pentafluoroethyl)benzene
SMILESFC(F)(F)C(F)(F)c1cc(I)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C12H3F14I/c13-7(10(18,19)20,9(16,17)12(24,25)26)4-1-5(3-6(27)2-4)8(14,15)11(21,22)23/h1-3H
InChIKeyZWLSARDDWYOYFD-UHFFFAOYSA-N
XLogP6.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.03
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(1,1,2,2,2-pentafluoroethyl)benzene?
The IUPAC name of 1-iodo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(1,1,2,2,2-pentafluoroethyl)benzene (CID 123400315) is 1-iodo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(1,1,2,2,2-pentafluoroethyl)benzene.
What is the SMILES notation for 1-iodo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(1,1,2,2,2-pentafluoroethyl)benzene?
The canonical SMILES for 1-iodo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(1,1,2,2,2-pentafluoroethyl)benzene is FC(F)(F)C(F)(F)c1cc(I)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 1-iodo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(1,1,2,2,2-pentafluoroethyl)benzene?
The InChIKey is ZWLSARDDWYOYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3F14I/c13-7(10(18,19)20,9(16,17)12(24,25)26)4-1-5(3-6(27)2-4)8(14,15)11(21,22)23/h1-3H.
What are the key properties of 1-iodo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(1,1,2,2,2-pentafluoroethyl)benzene?
1-iodo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(1,1,2,2,2-pentafluoroethyl)benzene has a molecular weight of 540.03 g/mol, XLogP of 6.87, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(1,1,2,2,2-pentafluoroethyl)benzene is sourced from PubChem (CID 123400315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).