2-(2,3-difluoro-4-methylcyclohexyl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;trihydrate

C18H36F2O3 — CID 158616195

IUPAC2-(2,3-difluoro-4-methylcyclohexyl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;trihydrate
SMILESCC1CCC2CC(C3CCC(C)C(F)C3F)CCC2C1.O.O.O
InChIInChI=1S/C18H30F2.3H2O/c1-11-3-5-14-10-15(7-6-13(14)9-11)16-8-4-12(2)17(19)18(16)20;;;/h11-18H,3-10H2,1-2H3;3*1H2
InChIKeyKBKLFFHQFGZDAQ-UHFFFAOYSA-N
MW338.48 g/mol
LogP3.09
Rot. Bonds1

About 2-(2,3-difluoro-4-methylcyclohexyl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;trihydrate

2-(2,3-difluoro-4-methylcyclohexyl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;trihydrate (PubChem CID 158616195) has the molecular formula C18H36F2O3 and a molecular weight of 338.48 g/mol. Its IUPAC name is 2-(2,3-difluoro-4-methylcyclohexyl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;trihydrate.

Molecular Properties

Compound Name2-(2,3-difluoro-4-methylcyclohexyl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;trihydrate
PubChem CID158616195
Molecular FormulaC18H36F2O3
Molecular Weight338.48 g/mol
Exact Mass338.26
IUPAC Name2-(2,3-difluoro-4-methylcyclohexyl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;trihydrate
SMILESCC1CCC2CC(C3CCC(C)C(F)C3F)CCC2C1.O.O.O
InChIInChI=1S/C18H30F2.3H2O/c1-11-3-5-14-10-15(7-6-13(14)9-11)16-8-4-12(2)17(19)18(16)20;;;/h11-18H,3-10H2,1-2H3;3*1H2
InChIKeyKBKLFFHQFGZDAQ-UHFFFAOYSA-N
XLogP3.09
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)cyclohexane;hydrate
CID 160840388
bis(1-(2,3-difluoro-4-methylcyclohexyl)-2,3-difluoro-4-(4-methylcyclohexyl)cyclohexane);tetrakis(2,3-difluoro-1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);molecular hydrogen;decahydrate
CID 162010835
1-[4-(2,3-difluoro-4-iodocyclohexyl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane
CID 118103255
2-(3,4-difluorocyclohexyl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 142971586
1-(3,4-dimethylcyclohexyl)-2-fluoro-4-(2-fluoro-4-methylcyclohexyl)cyclohexane;2-fluoro-1-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-methylcyclohexane;2-fluoro-1-(3-fluoro-4-methylcyclohexyl)-4-(4-methylcyclohexyl)cyclohexane;2-fluoro-4-(3-fluoro-4-methylcyclohexyl)-1-(4-methylcyclohexyl)cyclohexane;dodecahydrate
CID 158122685
1,2,8-trifluoro-7-methyl-3-[4-(4-methylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 59348904
2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)cyclohexane;1-ethenyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane;octahydrate
CID 160792991
1-(4-cyclohexyl-3-fluorocyclohexyl)-2,3-difluoro-4-(4-methylcyclohexyl)cyclohexane
CID 143405112
2,3-difluoro-1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexane);bis(2-fluoro-1,4-dimethylcyclohexane);methane;molecular hydrogen;tetrahydrate
CID 158108017
1-[4-(2-cyclohexylethenyl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane
CID 143932548
2,3-difluoro-1-methyl-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexane
CID 59866396
2-methyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
CID 58782386

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluoro-4-methylcyclohexyl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;trihydrate?
The IUPAC name of 2-(2,3-difluoro-4-methylcyclohexyl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;trihydrate (CID 158616195) is 2-(2,3-difluoro-4-methylcyclohexyl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;trihydrate.
What is the SMILES notation for 2-(2,3-difluoro-4-methylcyclohexyl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;trihydrate?
The canonical SMILES for 2-(2,3-difluoro-4-methylcyclohexyl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;trihydrate is CC1CCC2CC(C3CCC(C)C(F)C3F)CCC2C1.O.O.O.
What is the InChIKey of 2-(2,3-difluoro-4-methylcyclohexyl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;trihydrate?
The InChIKey is KBKLFFHQFGZDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F2.3H2O/c1-11-3-5-14-10-15(7-6-13(14)9-11)16-8-4-12(2)17(19)18(16)20;;;/h11-18H,3-10H2,1-2H3;3*1H2.
What are the key properties of 2-(2,3-difluoro-4-methylcyclohexyl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;trihydrate?
2-(2,3-difluoro-4-methylcyclohexyl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;trihydrate has a molecular weight of 338.48 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluoro-4-methylcyclohexyl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;trihydrate is sourced from PubChem (CID 158616195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).