4-(1,1,1,3,3,4,4,5,5,6,6,6-dodecafluoro-2-iodohexan-2-yl)cyclohexene

C12H9F12I — CID 88618808

IUPAC4-(1,1,1,3,3,4,4,5,5,6,6,6-dodecafluoro-2-iodohexan-2-yl)cyclohexene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(I)(C1CC=CCC1)C(F)(F)F
InChIInChI=1S/C12H9F12I/c13-8(14,9(15,16)10(17,18)12(22,23)24)7(25,11(19,20)21)6-4-2-1-3-5-6/h1-2,6H,3-5H2
InChIKeyXJPUPKNQDFSQHY-UHFFFAOYSA-N
MW508.08 g/mol
LogP6.55
Rot. Bonds4

About 4-(1,1,1,3,3,4,4,5,5,6,6,6-dodecafluoro-2-iodohexan-2-yl)cyclohexene

4-(1,1,1,3,3,4,4,5,5,6,6,6-dodecafluoro-2-iodohexan-2-yl)cyclohexene (PubChem CID 88618808) has the molecular formula C12H9F12I and a molecular weight of 508.08 g/mol. Its IUPAC name is 4-(1,1,1,3,3,4,4,5,5,6,6,6-dodecafluoro-2-iodohexan-2-yl)cyclohexene.

Molecular Properties

Compound Name4-(1,1,1,3,3,4,4,5,5,6,6,6-dodecafluoro-2-iodohexan-2-yl)cyclohexene
PubChem CID88618808
Molecular FormulaC12H9F12I
Molecular Weight508.08 g/mol
Exact Mass507.96
IUPAC Name4-(1,1,1,3,3,4,4,5,5,6,6,6-dodecafluoro-2-iodohexan-2-yl)cyclohexene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(I)(C1CC=CCC1)C(F)(F)F
InChIInChI=1S/C12H9F12I/c13-8(14,9(15,16)10(17,18)12(22,23)24)7(25,11(19,20)21)6-4-2-1-3-5-6/h1-2,6H,3-5H2
InChIKeyXJPUPKNQDFSQHY-UHFFFAOYSA-N
XLogP6.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.08
LogP ≤ 56.55
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 4-(1,1,1,3,3,4,4,5,5,6,6,6-dodecafluoro-2-iodohexan-2-yl)cyclohexene with MolForge

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Related Compounds

[(Z)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-iodonon-1-enyl]cyclohexane
CID 154711779
3-(1,1,1,3,3,3-Hexafluoropropan-2-yl)cyclohex-1-ene
CID 129319154
4-(3,4,4,5,5,6,6,6-Octafluoro-3-iodohexan-2-yl)cyclohexene
CID 20029275
3-(1,1,2,3,3,3-Hexafluoropropyl)cyclohex-1-ene
CID 21486071
4-(3,3,4,4,5,5,6,6,6-Nonafluoro-2-iodohexan-2-yl)cyclohexene
CID 21682616
5-Iodo-4-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclooctene
CID 53933568
(Z)-1,1,1,8,8,10,10,12,13,13,13-undecafluoro-4,6,12-tris(trifluoromethyl)tridec-2-ene
CID 59721677
1,1,1,8,8,10,10,12,13,13,13-Undecafluoro-4,6,12-tris(trifluoromethyl)tridec-2-ene
CID 72367460
(1Z)-5-iodo-5-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclooctene
CID 88525691
(1Z)-5-iodo-4-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclooctene
CID 88618809
3-(1,1,2,2,3,3,3-Heptafluoropropyl)-6-methylcyclohexene
CID 88887882
3-Propyl-6-(trifluoromethyl)cyclohexene
CID 89176378

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1,3,3,4,4,5,5,6,6,6-dodecafluoro-2-iodohexan-2-yl)cyclohexene?
The IUPAC name of 4-(1,1,1,3,3,4,4,5,5,6,6,6-dodecafluoro-2-iodohexan-2-yl)cyclohexene (CID 88618808) is 4-(1,1,1,3,3,4,4,5,5,6,6,6-dodecafluoro-2-iodohexan-2-yl)cyclohexene.
What is the SMILES notation for 4-(1,1,1,3,3,4,4,5,5,6,6,6-dodecafluoro-2-iodohexan-2-yl)cyclohexene?
The canonical SMILES for 4-(1,1,1,3,3,4,4,5,5,6,6,6-dodecafluoro-2-iodohexan-2-yl)cyclohexene is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(I)(C1CC=CCC1)C(F)(F)F.
What is the InChIKey of 4-(1,1,1,3,3,4,4,5,5,6,6,6-dodecafluoro-2-iodohexan-2-yl)cyclohexene?
The InChIKey is XJPUPKNQDFSQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F12I/c13-8(14,9(15,16)10(17,18)12(22,23)24)7(25,11(19,20)21)6-4-2-1-3-5-6/h1-2,6H,3-5H2.
What are the key properties of 4-(1,1,1,3,3,4,4,5,5,6,6,6-dodecafluoro-2-iodohexan-2-yl)cyclohexene?
4-(1,1,1,3,3,4,4,5,5,6,6,6-dodecafluoro-2-iodohexan-2-yl)cyclohexene has a molecular weight of 508.08 g/mol, XLogP of 6.55, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1,3,3,4,4,5,5,6,6,6-dodecafluoro-2-iodohexan-2-yl)cyclohexene is sourced from PubChem (CID 88618808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).