2-[4-(difluoromethoxy)-3,5-difluorophenyl]-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C24H32F4O — CID 139837498

IUPAC2-[4-(difluoromethoxy)-3,5-difluorophenyl]-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCC1CCC(C2CCC3CC(c4cc(F)c(OC(F)F)c(F)c4)CCC3C2)CC1
InChIInChI=1S/C24H32F4O/c1-14-2-4-15(5-3-14)16-6-7-18-11-19(9-8-17(18)10-16)20-12-21(25)23(22(26)13-20)29-24(27)28/h12-19,24H,2-11H2,1H3
InChIKeyHUKBSXMMXNTWQP-UHFFFAOYSA-N
MW412.51 g/mol
LogP7.69
Rot. Bonds4

About 2-[4-(difluoromethoxy)-3,5-difluorophenyl]-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[4-(difluoromethoxy)-3,5-difluorophenyl]-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139837498) has the molecular formula C24H32F4O and a molecular weight of 412.51 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)-3,5-difluorophenyl]-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)-3,5-difluorophenyl]-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139837498
Molecular FormulaC24H32F4O
Molecular Weight412.51 g/mol
Exact Mass412.24
IUPAC Name2-[4-(difluoromethoxy)-3,5-difluorophenyl]-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCC1CCC(C2CCC3CC(c4cc(F)c(OC(F)F)c(F)c4)CCC3C2)CC1
InChIInChI=1S/C24H32F4O/c1-14-2-4-15(5-3-14)16-6-7-18-11-19(9-8-17(18)10-16)20-12-21(25)23(22(26)13-20)29-24(27)28/h12-19,24H,2-11H2,1H3
InChIKeyHUKBSXMMXNTWQP-UHFFFAOYSA-N
XLogP7.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.51
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(4-butylcyclohexyl)-6-[4-(difluoromethoxy)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837418
2-[4-(difluoromethoxy)-3,5-difluorophenyl]-6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837246
2-[4-(difluoromethoxy)-3,5-difluorophenyl]-5-(4-methylcyclohexyl)-1,3-dioxane;molecular hydrogen
CID 159010713
(2R,4aR,8aR)-2-[4-[4-(difluoromethoxy)-3-fluorophenyl]-3,5-difluorophenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20808922
2-(difluoromethoxy)-1,3-difluoro-5-(4-fluorocyclohexyl)benzene
CID 18344234
2-(difluoromethoxy)-1,3-difluoro-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene
CID 22886894
2-(difluoromethoxy)-1,3-difluoro-5-[4-(4-pent-2-enylcyclohexyl)cyclohexyl]benzene
CID 54438309
7-(difluoromethoxy)-1,6-difluoro-3-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22384430
2-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837275
2-[4-(3,5-difluorophenyl)-3,5-difluorophenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22382914
2-(difluoromethoxy)-1,3-difluoro-5-[4-(4-hex-3-enylcyclohexyl)cyclohexyl]benzene
CID 54282576
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384304

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)-3,5-difluorophenyl]-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-[4-(difluoromethoxy)-3,5-difluorophenyl]-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139837498) is 2-[4-(difluoromethoxy)-3,5-difluorophenyl]-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-[4-(difluoromethoxy)-3,5-difluorophenyl]-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-[4-(difluoromethoxy)-3,5-difluorophenyl]-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CC1CCC(C2CCC3CC(c4cc(F)c(OC(F)F)c(F)c4)CCC3C2)CC1.
What is the InChIKey of 2-[4-(difluoromethoxy)-3,5-difluorophenyl]-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is HUKBSXMMXNTWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F4O/c1-14-2-4-15(5-3-14)16-6-7-18-11-19(9-8-17(18)10-16)20-12-21(25)23(22(26)13-20)29-24(27)28/h12-19,24H,2-11H2,1H3.
What are the key properties of 2-[4-(difluoromethoxy)-3,5-difluorophenyl]-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-[4-(difluoromethoxy)-3,5-difluorophenyl]-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 412.51 g/mol, XLogP of 7.69, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)-3,5-difluorophenyl]-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139837498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).