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

C13H4Cl3F12I — CID 173054709

IUPAC1-iodo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-2-(2,2,2-trichloroethyl)-5-(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(I)c(CC(Cl)(Cl)Cl)c(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C13H4Cl3F12I/c14-8(15,16)3-5-6(1-4(2-7(5)29)10(18,19)20)9(17,12(23,24)25)11(21,22)13(26,27)28/h1-2H,3H2
InChIKeyFCKIOXGHSLSIEE-UHFFFAOYSA-N
MW621.41 g/mol
LogP8.15
Rot. Bonds3

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

1-iodo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-2-(2,2,2-trichloroethyl)-5-(trifluoromethyl)benzene (PubChem CID 173054709) has the molecular formula C13H4Cl3F12I and a molecular weight of 621.41 g/mol. Its IUPAC name is 1-iodo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-2-(2,2,2-trichloroethyl)-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-iodo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-2-(2,2,2-trichloroethyl)-5-(trifluoromethyl)benzene
PubChem CID173054709
Molecular FormulaC13H4Cl3F12I
Molecular Weight621.41 g/mol
Exact Mass619.82
IUPAC Name1-iodo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-2-(2,2,2-trichloroethyl)-5-(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(I)c(CC(Cl)(Cl)Cl)c(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C13H4Cl3F12I/c14-8(15,16)3-5-6(1-4(2-7(5)29)10(18,19)20)9(17,12(23,24)25)11(21,22)13(26,27)28/h1-2H,3H2
InChIKeyFCKIOXGHSLSIEE-UHFFFAOYSA-N
XLogP8.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.41
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-3-(2,2,2-trichloroethyl)phenol
CID 159128030
2-(2-fluorophenyl)-1-iodo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(trifluoromethyl)benzene
CID 173054638
2-chloro-1-iodo-3,5-bis(trifluoromethyl)benzene
CID 44891192
1-(3-amino-2-fluorophenyl)-2-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]ethanone
CID 58297526
2-iodo-4,6-bis(trifluoromethyl)benzenesulfonyl chloride
CID 134638251
1-iodo-2-phenylmethoxy-3,5-bis(trifluoromethyl)benzene
CID 90300169
1,3-bis(chloromethyl)-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene
CID 123136322
2-iodo-4,6-bis(trifluoromethyl)benzenesulfonamide
CID 119003736
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
2-fluoro-1,3,5-tris(trifluoromethyl)benzene
CID 12503713
1-tert-butyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-(trifluoromethyl)benzene
CID 139378807
3-iodo-2-methyl-5-(trifluoromethyl)pyridine
CID 84715472

Frequently Asked Questions

What is the IUPAC name of 1-iodo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-2-(2,2,2-trichloroethyl)-5-(trifluoromethyl)benzene?
The IUPAC name of 1-iodo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-2-(2,2,2-trichloroethyl)-5-(trifluoromethyl)benzene (CID 173054709) is 1-iodo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-2-(2,2,2-trichloroethyl)-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1-iodo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-2-(2,2,2-trichloroethyl)-5-(trifluoromethyl)benzene?
The canonical SMILES for 1-iodo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-2-(2,2,2-trichloroethyl)-5-(trifluoromethyl)benzene is FC(F)(F)c1cc(I)c(CC(Cl)(Cl)Cl)c(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)-2-(2,2,2-trichloroethyl)-5-(trifluoromethyl)benzene?
The InChIKey is FCKIOXGHSLSIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4Cl3F12I/c14-8(15,16)3-5-6(1-4(2-7(5)29)10(18,19)20)9(17,12(23,24)25)11(21,22)13(26,27)28/h1-2H,3H2.
What are the key properties of 1-iodo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-2-(2,2,2-trichloroethyl)-5-(trifluoromethyl)benzene?
1-iodo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-2-(2,2,2-trichloroethyl)-5-(trifluoromethyl)benzene has a molecular weight of 621.41 g/mol, XLogP of 8.15, 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)-2-(2,2,2-trichloroethyl)-5-(trifluoromethyl)benzene is sourced from PubChem (CID 173054709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).