(2S)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundecan-1-ol

C11H6F17IO — CID 97290955

IUPAC(2S)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundecan-1-ol
SMILESOC[C@@H](I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H6F17IO/c12-4(13,1-3(29)2-30)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h3,30H,1-2H2/t3-/m0/s1
InChIKeyWNOHMWCTVWXSJC-VKHMYHEASA-N
MW604.04 g/mol
LogP6.18
Rot. Bonds9

About (2S)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundecan-1-ol

(2S)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundecan-1-ol (PubChem CID 97290955) has the molecular formula C11H6F17IO and a molecular weight of 604.04 g/mol. Its IUPAC name is (2S)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundecan-1-ol.

Molecular Properties

Compound Name(2S)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundecan-1-ol
PubChem CID97290955
Molecular FormulaC11H6F17IO
Molecular Weight604.04 g/mol
Exact Mass603.92
IUPAC Name(2S)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundecan-1-ol
SMILESOC[C@@H](I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H6F17IO/c12-4(13,1-3(29)2-30)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h3,30H,1-2H2/t3-/m0/s1
InChIKeyWNOHMWCTVWXSJC-VKHMYHEASA-N
XLogP6.18
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.04
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

1,1,1,2,2,3,3,4,4,5,5,6,6,13,13,14,14,15,15,16,16,17,17,18,18,18-hexacosafluoro-8,11-diiodooctadecane
CID 138396324
1,1,1,2,2,3,3,4,4,10,10,11,11,12,12,13,13,13-octadecafluoro-6,8-diiodotridecane
CID 138396289
9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-7-iodotetradecane-1,2-diol
CID 10257824
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,24-tetratriacontafluoro-10,15-diiodotetracosane
CID 138396333
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,33,33,34,34,35,35,36,36,37,37,38,38,39,39,40,40,41,41,42,42,42-dotetracontafluoro-12,31-diiododotetracontane
CID 165366348
1,1,1,2,2,3,3,4,4,5,5,6,6,8-tetradecafluoro-8-iodooctane
CID 88505098
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecane-1,2-diol;methane
CID 159263561
(8R)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodononane
CID 97290812
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-12-iodohexadecane
CID 138396291
1,1,1,2,2,3,3,4,4,5,5,6,6,9,9,10,10,11,11,12,12,13,13,14,14,14-hexacosafluoro-7-iodotetradecane
CID 138396298
5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-3-iodododecan-2-ol
CID 134975406
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-iodooctacosane
CID 138396315

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundecan-1-ol?
The IUPAC name of (2S)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundecan-1-ol (CID 97290955) is (2S)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundecan-1-ol.
What is the SMILES notation for (2S)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundecan-1-ol?
The canonical SMILES for (2S)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundecan-1-ol is OC[C@@H](I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (2S)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundecan-1-ol?
The InChIKey is WNOHMWCTVWXSJC-VKHMYHEASA-N. The full InChI is InChI=1S/C11H6F17IO/c12-4(13,1-3(29)2-30)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h3,30H,1-2H2/t3-/m0/s1.
What are the key properties of (2S)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundecan-1-ol?
(2S)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundecan-1-ol has a molecular weight of 604.04 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundecan-1-ol is sourced from PubChem (CID 97290955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).