1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluoronaphthalene;3-methylbutan-1-ol

C15H12F18O — CID 175255717

IUPAC1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluoronaphthalene;3-methylbutan-1-ol
SMILESCC(C)CCO.FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F
InChIInChI=1S/C10F18.C5H12O/c11-1-2(12,5(17,18)9(25,26)7(21,22)3(1,13)14)6(19,20)10(27,28)8(23,24)4(1,15)16;1-5(2)3-4-6/h;5-6H,3-4H2,1-2H3
InChIKeyFPSIYXSJFLGNDJ-UHFFFAOYSA-N
MW550.22 g/mol
LogP6.54
Rot. Bonds2

About 1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluoronaphthalene;3-methylbutan-1-ol

1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluoronaphthalene;3-methylbutan-1-ol (PubChem CID 175255717) has the molecular formula C15H12F18O and a molecular weight of 550.22 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluoronaphthalene;3-methylbutan-1-ol.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluoronaphthalene;3-methylbutan-1-ol
PubChem CID175255717
Molecular FormulaC15H12F18O
Molecular Weight550.22 g/mol
Exact Mass550.06
IUPAC Name1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluoronaphthalene;3-methylbutan-1-ol
SMILESCC(C)CCO.FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F
InChIInChI=1S/C10F18.C5H12O/c11-1-2(12,5(17,18)9(25,26)7(21,22)3(1,13)14)6(19,20)10(27,28)8(23,24)4(1,15)16;1-5(2)3-4-6/h;5-6H,3-4H2,1-2H3
InChIKeyFPSIYXSJFLGNDJ-UHFFFAOYSA-N
XLogP6.54
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.22
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluoronaphthalene;3-methylbutan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;3-methylbutan-1-ol;propane
CID 163391548
calcium;hydride;3-methylbutan-1-ol
CID 174734037
sodium;hydride;3-methylbutan-1-ol
CID 173128134
chloroform;3-methylbutan-1-ol
CID 173101838
acetonitrile;3-methylbutan-1-ol;hydrate
CID 87881666
bis(3-methylbutan-1-ol);sulfuric acid
CID 71441144
chloro hypochlorite;bis(3-methylbutan-1-ol);vanadium
CID 88737111
acetonitrile;3-methylbutan-1-ol
CID 161349190
formyl chloride;3-methylbutan-1-ol
CID 88598720
2-methylbutan-2-ol;3-methylbutan-1-ol
CID 159050772
3-methylbutan-1-ol;9-methyldecan-1-ol;11-methyldodecan-1-ol;6-methylheptan-1-ol;5-methylhexan-1-ol;8-methylnonan-1-ol;7-methyloctan-1-ol;4-methylpentan-1-ol;12-methyltridecan-1-ol;10-methylundecan-1-ol
CID 161175838
azane;ethanol;hexane;3-methylbutan-1-ol;hydrate
CID 174918967

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluoronaphthalene;3-methylbutan-1-ol?
The IUPAC name of 1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluoronaphthalene;3-methylbutan-1-ol (CID 175255717) is 1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluoronaphthalene;3-methylbutan-1-ol.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluoronaphthalene;3-methylbutan-1-ol?
The canonical SMILES for 1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluoronaphthalene;3-methylbutan-1-ol is CC(C)CCO.FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluoronaphthalene;3-methylbutan-1-ol?
The InChIKey is FPSIYXSJFLGNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10F18.C5H12O/c11-1-2(12,5(17,18)9(25,26)7(21,22)3(1,13)14)6(19,20)10(27,28)8(23,24)4(1,15)16;1-5(2)3-4-6/h;5-6H,3-4H2,1-2H3.
What are the key properties of 1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluoronaphthalene;3-methylbutan-1-ol?
1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluoronaphthalene;3-methylbutan-1-ol has a molecular weight of 550.22 g/mol, XLogP of 6.54, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluoronaphthalene;3-methylbutan-1-ol is sourced from PubChem (CID 175255717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).