5-[2-(4-butylcyclohexyl)-1,1,2,2-tetrafluoroethyl]-2,2-difluoro-1,3-benzodioxole

C19H22F6O2 — CID 139968720

IUPAC5-[2-(4-butylcyclohexyl)-1,1,2,2-tetrafluoroethyl]-2,2-difluoro-1,3-benzodioxole
SMILESCCCCC1CCC(C(F)(F)C(F)(F)c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C19H22F6O2/c1-2-3-4-12-5-7-13(8-6-12)17(20,21)18(22,23)14-9-10-15-16(11-14)27-19(24,25)26-15/h9-13H,2-8H2,1H3
InChIKeyLTXHLHTWUAFAMG-UHFFFAOYSA-N
MW396.37 g/mol
LogP6.73
Rot. Bonds6

About 5-[2-(4-butylcyclohexyl)-1,1,2,2-tetrafluoroethyl]-2,2-difluoro-1,3-benzodioxole

5-[2-(4-butylcyclohexyl)-1,1,2,2-tetrafluoroethyl]-2,2-difluoro-1,3-benzodioxole (PubChem CID 139968720) has the molecular formula C19H22F6O2 and a molecular weight of 396.37 g/mol. Its IUPAC name is 5-[2-(4-butylcyclohexyl)-1,1,2,2-tetrafluoroethyl]-2,2-difluoro-1,3-benzodioxole.

Molecular Properties

Compound Name5-[2-(4-butylcyclohexyl)-1,1,2,2-tetrafluoroethyl]-2,2-difluoro-1,3-benzodioxole
PubChem CID139968720
Molecular FormulaC19H22F6O2
Molecular Weight396.37 g/mol
Exact Mass396.15
IUPAC Name5-[2-(4-butylcyclohexyl)-1,1,2,2-tetrafluoroethyl]-2,2-difluoro-1,3-benzodioxole
SMILESCCCCC1CCC(C(F)(F)C(F)(F)c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C19H22F6O2/c1-2-3-4-12-5-7-13(8-6-12)17(20,21)18(22,23)14-9-10-15-16(11-14)27-19(24,25)26-15/h9-13H,2-8H2,1H3
InChIKeyLTXHLHTWUAFAMG-UHFFFAOYSA-N
XLogP6.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.37
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(E)-1,2-difluoro-2-(4-propylcyclohexyl)ethenyl]-2,2-difluoro-1,3-benzodioxole
CID 139968718
[4-[1,1,2,2-tetrafluoro-2-(4-heptoxycyclohexyl)ethyl]phenyl] thiohypofluorite
CID 54113312
1-(4-butylcyclohexyl)-4-[4-(1,1,2,2-tetrafluoropentyl)phenyl]benzene
CID 23188569
1-[(4-butylcyclohexyl)methyl]-3-(trifluoromethyl)benzene
CID 86203773
1-butyl-4-(2-cyclopentylethyl)cyclohexane
CID 157379859
1-(4-hexylcyclohexyl)-4-(trifluoromethyl)benzene
CID 57132254
5-[(4-butylcyclohexyl)-difluoromethoxy]-1,3-difluoro-2-methylbenzene
CID 134472887
1-(1,1,2,2,2-pentafluoroethyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20539154
1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene
CID 14985198
1-(2-cyclopropylethyl)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 46886672
1-(4-butyl-1-methylcyclohexyl)-4-fluorobenzene
CID 163864644
4-(4-butylcyclohexyl)-1,2-difluorobenzene
CID 20677031

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-butylcyclohexyl)-1,1,2,2-tetrafluoroethyl]-2,2-difluoro-1,3-benzodioxole?
The IUPAC name of 5-[2-(4-butylcyclohexyl)-1,1,2,2-tetrafluoroethyl]-2,2-difluoro-1,3-benzodioxole (CID 139968720) is 5-[2-(4-butylcyclohexyl)-1,1,2,2-tetrafluoroethyl]-2,2-difluoro-1,3-benzodioxole.
What is the SMILES notation for 5-[2-(4-butylcyclohexyl)-1,1,2,2-tetrafluoroethyl]-2,2-difluoro-1,3-benzodioxole?
The canonical SMILES for 5-[2-(4-butylcyclohexyl)-1,1,2,2-tetrafluoroethyl]-2,2-difluoro-1,3-benzodioxole is CCCCC1CCC(C(F)(F)C(F)(F)c2ccc3c(c2)OC(F)(F)O3)CC1.
What is the InChIKey of 5-[2-(4-butylcyclohexyl)-1,1,2,2-tetrafluoroethyl]-2,2-difluoro-1,3-benzodioxole?
The InChIKey is LTXHLHTWUAFAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F6O2/c1-2-3-4-12-5-7-13(8-6-12)17(20,21)18(22,23)14-9-10-15-16(11-14)27-19(24,25)26-15/h9-13H,2-8H2,1H3.
What are the key properties of 5-[2-(4-butylcyclohexyl)-1,1,2,2-tetrafluoroethyl]-2,2-difluoro-1,3-benzodioxole?
5-[2-(4-butylcyclohexyl)-1,1,2,2-tetrafluoroethyl]-2,2-difluoro-1,3-benzodioxole has a molecular weight of 396.37 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-butylcyclohexyl)-1,1,2,2-tetrafluoroethyl]-2,2-difluoro-1,3-benzodioxole is sourced from PubChem (CID 139968720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).