6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]spiro[2.5]octane;methane;molecular hydrogen

C22H33F5O — CID 158145820

IUPAC6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]spiro[2.5]octane;methane;molecular hydrogen
SMILESC.Fc1cc(OC(F)(F)C2CCC(C3CCC4(CC3)CC4)CC2)cc(F)c1F.[H][H].[H][H]
InChIInChI=1S/C21H25F5O.CH4.2H2/c22-17-11-16(12-18(23)19(17)24)27-21(25,26)15-3-1-13(2-4-15)14-5-7-20(8-6-14)9-10-20;;;/h11-15H,1-10H2;1H4;2*1H
InChIKeyFUMSNTGBDDKTST-UHFFFAOYSA-N
MW408.50 g/mol
LogP7.98
Rot. Bonds4

About 6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]spiro[2.5]octane;methane;molecular hydrogen

6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]spiro[2.5]octane;methane;molecular hydrogen (PubChem CID 158145820) has the molecular formula C22H33F5O and a molecular weight of 408.50 g/mol. Its IUPAC name is 6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]spiro[2.5]octane;methane;molecular hydrogen.

Molecular Properties

Compound Name6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]spiro[2.5]octane;methane;molecular hydrogen
PubChem CID158145820
Molecular FormulaC22H33F5O
Molecular Weight408.50 g/mol
Exact Mass408.25
IUPAC Name6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]spiro[2.5]octane;methane;molecular hydrogen
SMILESC.Fc1cc(OC(F)(F)C2CCC(C3CCC4(CC3)CC4)CC2)cc(F)c1F.[H][H].[H][H]
InChIInChI=1S/C21H25F5O.CH4.2H2/c22-17-11-16(12-18(23)19(17)24)27-21(25,26)15-3-1-13(2-4-15)14-5-7-20(8-6-14)9-10-20;;;/h11-15H,1-10H2;1H4;2*1H
InChIKeyFUMSNTGBDDKTST-UHFFFAOYSA-N
XLogP7.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexane-1,1-diol;ethane
CID 142146438
5-[[4-(4-ethenylcyclohexyl)cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene;methane;molecular hydrogen
CID 159648311
molecular hydrogen;(3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate
CID 159172924
5-[cyclohexyl(difluoro)methoxy]-1,2,3-trifluorobenzene
CID 126565052
(1R)-1-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]cyclohexyl]bicyclo[2.2.1]hept-2-ene
CID 143908561
5-[[4-[4-(3-ethylcyclopentyl)cyclohexyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 134437843
5-[difluoro-(4-methoxycyclohexyl)methoxy]-1,2,3-trifluorobenzene
CID 122501992
4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorobenzene;methane;molecular hydrogen
CID 158144019
1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]-2,3-difluoro-4-methylbenzene
CID 135223857
(3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate
CID 20802027
5-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2-fluoro-1,3-dimethylbenzene
CID 20793286
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyloxane;molecular hydrogen
CID 161263731

Frequently Asked Questions

What is the IUPAC name of 6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]spiro[2.5]octane;methane;molecular hydrogen?
The IUPAC name of 6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]spiro[2.5]octane;methane;molecular hydrogen (CID 158145820) is 6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]spiro[2.5]octane;methane;molecular hydrogen.
What is the SMILES notation for 6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]spiro[2.5]octane;methane;molecular hydrogen?
The canonical SMILES for 6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]spiro[2.5]octane;methane;molecular hydrogen is C.Fc1cc(OC(F)(F)C2CCC(C3CCC4(CC3)CC4)CC2)cc(F)c1F.[H][H].[H][H].
What is the InChIKey of 6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]spiro[2.5]octane;methane;molecular hydrogen?
The InChIKey is FUMSNTGBDDKTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F5O.CH4.2H2/c22-17-11-16(12-18(23)19(17)24)27-21(25,26)15-3-1-13(2-4-15)14-5-7-20(8-6-14)9-10-20;;;/h11-15H,1-10H2;1H4;2*1H.
What are the key properties of 6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]spiro[2.5]octane;methane;molecular hydrogen?
6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]spiro[2.5]octane;methane;molecular hydrogen has a molecular weight of 408.50 g/mol, XLogP of 7.98, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]spiro[2.5]octane;methane;molecular hydrogen is sourced from PubChem (CID 158145820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).