[3,4,4,5,5,6,6,6-octafluoro-1-iodo-1-phenyl-3-(trifluoromethyl)hexyl]benzene

C19H12F11I — CID 153324331

IUPAC[3,4,4,5,5,6,6,6-octafluoro-1-iodo-1-phenyl-3-(trifluoromethyl)hexyl]benzene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(CC(I)(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C19H12F11I/c20-15(18(25,26)27,16(21,22)17(23,24)19(28,29)30)11-14(31,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2
InChIKeyMKKNDKZSNYNSLW-UHFFFAOYSA-N
MW576.19 g/mol
LogP7.86
Rot. Bonds6

About [3,4,4,5,5,6,6,6-octafluoro-1-iodo-1-phenyl-3-(trifluoromethyl)hexyl]benzene

[3,4,4,5,5,6,6,6-octafluoro-1-iodo-1-phenyl-3-(trifluoromethyl)hexyl]benzene (PubChem CID 153324331) has the molecular formula C19H12F11I and a molecular weight of 576.19 g/mol. Its IUPAC name is [3,4,4,5,5,6,6,6-octafluoro-1-iodo-1-phenyl-3-(trifluoromethyl)hexyl]benzene.

Molecular Properties

Compound Name[3,4,4,5,5,6,6,6-octafluoro-1-iodo-1-phenyl-3-(trifluoromethyl)hexyl]benzene
PubChem CID153324331
Molecular FormulaC19H12F11I
Molecular Weight576.19 g/mol
Exact Mass575.98
IUPAC Name[3,4,4,5,5,6,6,6-octafluoro-1-iodo-1-phenyl-3-(trifluoromethyl)hexyl]benzene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(CC(I)(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C19H12F11I/c20-15(18(25,26)27,16(21,22)17(23,24)19(28,29)30)11-14(31,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2
InChIKeyMKKNDKZSNYNSLW-UHFFFAOYSA-N
XLogP7.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.19
LogP ≤ 57.86
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

(3,3,4,4,5,5,6,6,6-nonafluoro-1-iodo-1-phenylhexyl)benzene
CID 151788080
(1,2,2,3,3,4,4,4-octafluoro-1-phenylbutyl)benzene
CID 139761767
[3,4,4,5,5,6,6,6-octafluoro-1-iodo-3-(trifluoromethyl)hexyl]benzene
CID 150714438
(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluoro-1,1-diphenyldecyl)phosphane
CID 87504522
(1,1,2,2,3,3-hexafluoro-3-iodopropyl)benzene
CID 163925016
[bromo(diiodo)methyl]benzene
CID 152582923
1,1,1,3,3,4,4,4-octafluoro-2-phenylbutan-2-ol
CID 14401239
(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene
CID 156765058
1,1-difluoroethylbenzene
CID 10942535
(1,1-dibromo-2,2,2-trifluoroethyl)benzene
CID 12702818
azane;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene
CID 18759354
[(2R)-1,1,1,2,3-pentafluoropropan-2-yl]benzene
CID 124636792

Frequently Asked Questions

What is the IUPAC name of [3,4,4,5,5,6,6,6-octafluoro-1-iodo-1-phenyl-3-(trifluoromethyl)hexyl]benzene?
The IUPAC name of [3,4,4,5,5,6,6,6-octafluoro-1-iodo-1-phenyl-3-(trifluoromethyl)hexyl]benzene (CID 153324331) is [3,4,4,5,5,6,6,6-octafluoro-1-iodo-1-phenyl-3-(trifluoromethyl)hexyl]benzene.
What is the SMILES notation for [3,4,4,5,5,6,6,6-octafluoro-1-iodo-1-phenyl-3-(trifluoromethyl)hexyl]benzene?
The canonical SMILES for [3,4,4,5,5,6,6,6-octafluoro-1-iodo-1-phenyl-3-(trifluoromethyl)hexyl]benzene is FC(F)(F)C(F)(F)C(F)(F)C(F)(CC(I)(c1ccccc1)c1ccccc1)C(F)(F)F.
What is the InChIKey of [3,4,4,5,5,6,6,6-octafluoro-1-iodo-1-phenyl-3-(trifluoromethyl)hexyl]benzene?
The InChIKey is MKKNDKZSNYNSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F11I/c20-15(18(25,26)27,16(21,22)17(23,24)19(28,29)30)11-14(31,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2.
What are the key properties of [3,4,4,5,5,6,6,6-octafluoro-1-iodo-1-phenyl-3-(trifluoromethyl)hexyl]benzene?
[3,4,4,5,5,6,6,6-octafluoro-1-iodo-1-phenyl-3-(trifluoromethyl)hexyl]benzene has a molecular weight of 576.19 g/mol, XLogP of 7.86, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,4,5,5,6,6,6-octafluoro-1-iodo-1-phenyl-3-(trifluoromethyl)hexyl]benzene is sourced from PubChem (CID 153324331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).