3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecan-1-ol

C13H5F23O — CID 2776212

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecan-1-ol
SMILESOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H5F23O/c14-3(15,1-2-37)5(17,18)7(21,22)9(25,26)11(29,30)10(27,28)8(23,24)6(19,20)4(16,12(31,32)33)13(34,35)36/h37H,1-2H2
InChIKeyXYNROSMUVBVKIP-UHFFFAOYSA-N
MW614.14 g/mol
LogP7.28
Rot. Bonds10

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecan-1-ol

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecan-1-ol (PubChem CID 2776212) has the molecular formula C13H5F23O and a molecular weight of 614.14 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecan-1-ol.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecan-1-ol
PubChem CID2776212
Molecular FormulaC13H5F23O
Molecular Weight614.14 g/mol
Exact Mass614.00
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecan-1-ol
SMILESOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H5F23O/c14-3(15,1-2-37)5(17,18)7(21,22)9(25,26)11(29,30)10(27,28)8(23,24)6(19,20)4(16,12(31,32)33)13(34,35)36/h37H,1-2H2
InChIKeyXYNROSMUVBVKIP-UHFFFAOYSA-N
XLogP7.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.14
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecan-1-ol with MolForge

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Related Compounds

3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctan-1-ol
CID 69537
1,1,2,2-Tetrahydroperfluoro-1-decanol
CID 69619
1-Nonanol, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-
CID 9779
2-(Perfluorodecyl)ethanol
CID 70083
1H,1H,10H,10H-perfluorodecane-1,10-diol
CID 2733404
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-Icosafluoroundecan-1-ol
CID 67548
1H,1H,8H-Perfluoro-1-octanol
CID 2776291
(Perfluoroheptyl)methanol
CID 67543
1-Eicosanol, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoro-
CID 103201
1-Octadecanol, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-tritriacontafluoro-
CID 103202
2-(Perfluorotetradecyl)ethanol
CID 108999
2-(Perfluorododecyl)ethanol
CID 162368

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecan-1-ol?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecan-1-ol (CID 2776212) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecan-1-ol.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecan-1-ol?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecan-1-ol is OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecan-1-ol?
The InChIKey is XYNROSMUVBVKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F23O/c14-3(15,1-2-37)5(17,18)7(21,22)9(25,26)11(29,30)10(27,28)8(23,24)6(19,20)4(16,12(31,32)33)13(34,35)36/h37H,1-2H2.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecan-1-ol?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecan-1-ol has a molecular weight of 614.14 g/mol, XLogP of 7.28, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecan-1-ol is sourced from PubChem (CID 2776212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).