1-iodo-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-1-enyl)benzene

C15H8F13I — CID 162538579

IUPAC1-iodo-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-1-enyl)benzene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC=Cc1ccc(I)cc1
InChIInChI=1S/C15H8F13I/c16-10(17,7-1-2-8-3-5-9(29)6-4-8)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h1-6H,7H2
InChIKeyVSKVPDZKTJYWGB-UHFFFAOYSA-N
MW562.11 g/mol
LogP7.43
Rot. Bonds7

About 1-iodo-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-1-enyl)benzene

1-iodo-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-1-enyl)benzene (PubChem CID 162538579) has the molecular formula C15H8F13I and a molecular weight of 562.11 g/mol. Its IUPAC name is 1-iodo-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-1-enyl)benzene.

Molecular Properties

Compound Name1-iodo-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-1-enyl)benzene
PubChem CID162538579
Molecular FormulaC15H8F13I
Molecular Weight562.11 g/mol
Exact Mass561.95
IUPAC Name1-iodo-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-1-enyl)benzene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC=Cc1ccc(I)cc1
InChIInChI=1S/C15H8F13I/c16-10(17,7-1-2-8-3-5-9(29)6-4-8)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h1-6H,7H2
InChIKeyVSKVPDZKTJYWGB-UHFFFAOYSA-N
XLogP7.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.11
LogP ≤ 57.43
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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Related Compounds

1-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluorotetradecyl)-4-iodobenzene
CID 162538584
(E)-4,4,5,5,5-pentafluoro-1-(4-fluorophenyl)-3-(4-iodophenyl)pent-1-en-3-ol
CID 166059804
1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundecoxy)-4-iodobenzene
CID 162537306
1-ethenyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecyl)benzene
CID 134294875
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridec-1-ene
CID 11249951
1-iodo-4-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene
CID 156763960
1-[(E)-2-bromoethenyl]-4-iodobenzene
CID 45358242
1-iodo-4-[(E)-2-iodoethenyl]benzene
CID 89017176
1,2,3,4,5,6-hexakis[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enyl)phenyl]benzene
CID 162538577
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-1-enylbenzene
CID 85201521
1,4-bis(3,3,3-trifluoroprop-1-enyl)benzene
CID 162618541
[(E)-2-methyl-5-phenylpent-4-en-2-yl]benzene
CID 5370792

Frequently Asked Questions

What is the IUPAC name of 1-iodo-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-1-enyl)benzene?
The IUPAC name of 1-iodo-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-1-enyl)benzene (CID 162538579) is 1-iodo-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-1-enyl)benzene.
What is the SMILES notation for 1-iodo-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-1-enyl)benzene?
The canonical SMILES for 1-iodo-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-1-enyl)benzene is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC=Cc1ccc(I)cc1.
What is the InChIKey of 1-iodo-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-1-enyl)benzene?
The InChIKey is VSKVPDZKTJYWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F13I/c16-10(17,7-1-2-8-3-5-9(29)6-4-8)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h1-6H,7H2.
What are the key properties of 1-iodo-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-1-enyl)benzene?
1-iodo-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-1-enyl)benzene has a molecular weight of 562.11 g/mol, XLogP of 7.43, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-1-enyl)benzene is sourced from PubChem (CID 162538579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).