1-iodo-2-(1,1,1,2,3,3,4,4,5,5,5-undecafluoropentan-2-yl)cyclooctane

C13H14F11I — CID 151430843

IUPAC1-iodo-2-(1,1,1,2,3,3,4,4,5,5,5-undecafluoropentan-2-yl)cyclooctane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(C1CCCCCCC1I)C(F)(F)F
InChIInChI=1S/C13H14F11I/c14-9(12(19,20)21,7-5-3-1-2-4-6-8(7)25)10(15,16)11(17,18)13(22,23)24/h7-8H,1-6H2
InChIKeyPCMCVXHFBXRQIL-UHFFFAOYSA-N
MW506.14 g/mol
LogP6.86
Rot. Bonds3

About 1-iodo-2-(1,1,1,2,3,3,4,4,5,5,5-undecafluoropentan-2-yl)cyclooctane

1-iodo-2-(1,1,1,2,3,3,4,4,5,5,5-undecafluoropentan-2-yl)cyclooctane (PubChem CID 151430843) has the molecular formula C13H14F11I and a molecular weight of 506.14 g/mol. Its IUPAC name is 1-iodo-2-(1,1,1,2,3,3,4,4,5,5,5-undecafluoropentan-2-yl)cyclooctane.

Molecular Properties

Compound Name1-iodo-2-(1,1,1,2,3,3,4,4,5,5,5-undecafluoropentan-2-yl)cyclooctane
PubChem CID151430843
Molecular FormulaC13H14F11I
Molecular Weight506.14 g/mol
Exact Mass506.00
IUPAC Name1-iodo-2-(1,1,1,2,3,3,4,4,5,5,5-undecafluoropentan-2-yl)cyclooctane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(C1CCCCCCC1I)C(F)(F)F
InChIInChI=1S/C13H14F11I/c14-9(12(19,20)21,7-5-3-1-2-4-6-8(7)25)10(15,16)11(17,18)13(22,23)24/h7-8H,1-6H2
InChIKeyPCMCVXHFBXRQIL-UHFFFAOYSA-N
XLogP6.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.14
LogP ≤ 56.86
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

1-iodo-2-(1,1,1,2,3,3,4,4,5,5,5-undecafluoropentan-2-yl)cycloheptane
CID 152540110
1-iodo-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)cyclooctane
CID 153324225
1-(1,1,2,2,3,3,3-heptafluoropropyl)-2-iodocyclohexane
CID 2774939
trans-(1R,2S)-1-(2-bromo-1,1,2,2-tetrafluoroethyl)-2-iodocyclohexane
CID 10023205
trans-(1R,2R)-1-[difluoro(iodo)methyl]-2-iodocyclohexane
CID 10949042
1-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)-2-iodocyclopentane
CID 11122870
1-iodo-2-(1,1,2,3,3-pentafluoroprop-2-enyl)cyclohexane
CID 15033845
1-cyclohexyl-2,2,3,3,4,4,4-heptafluorobutan-1-ol
CID 154329934
1,1,1,3,3,3-hexafluoro-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-ol
CID 59850826
(2-bromo-1,1,2,2-tetrafluoroethyl)cyclohexane
CID 557964
N-cycloheptyl-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide
CID 102224999
1-chloro-2-iodocyclooctane
CID 74820924

Frequently Asked Questions

What is the IUPAC name of 1-iodo-2-(1,1,1,2,3,3,4,4,5,5,5-undecafluoropentan-2-yl)cyclooctane?
The IUPAC name of 1-iodo-2-(1,1,1,2,3,3,4,4,5,5,5-undecafluoropentan-2-yl)cyclooctane (CID 151430843) is 1-iodo-2-(1,1,1,2,3,3,4,4,5,5,5-undecafluoropentan-2-yl)cyclooctane.
What is the SMILES notation for 1-iodo-2-(1,1,1,2,3,3,4,4,5,5,5-undecafluoropentan-2-yl)cyclooctane?
The canonical SMILES for 1-iodo-2-(1,1,1,2,3,3,4,4,5,5,5-undecafluoropentan-2-yl)cyclooctane is FC(F)(F)C(F)(F)C(F)(F)C(F)(C1CCCCCCC1I)C(F)(F)F.
What is the InChIKey of 1-iodo-2-(1,1,1,2,3,3,4,4,5,5,5-undecafluoropentan-2-yl)cyclooctane?
The InChIKey is PCMCVXHFBXRQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F11I/c14-9(12(19,20)21,7-5-3-1-2-4-6-8(7)25)10(15,16)11(17,18)13(22,23)24/h7-8H,1-6H2.
What are the key properties of 1-iodo-2-(1,1,1,2,3,3,4,4,5,5,5-undecafluoropentan-2-yl)cyclooctane?
1-iodo-2-(1,1,1,2,3,3,4,4,5,5,5-undecafluoropentan-2-yl)cyclooctane has a molecular weight of 506.14 g/mol, XLogP of 6.86, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-2-(1,1,1,2,3,3,4,4,5,5,5-undecafluoropentan-2-yl)cyclooctane is sourced from PubChem (CID 151430843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).