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

C21H30F2O2 — CID 139865676

IUPAC2-butoxy-6-[4-(difluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCOC1CCC2CC(c3ccc(OC(F)F)cc3)CCC2C1
InChIInChI=1S/C21H30F2O2/c1-2-3-12-24-20-11-8-17-13-16(4-5-18(17)14-20)15-6-9-19(10-7-15)25-21(22)23/h6-7,9-10,16-18,20-21H,2-5,8,11-14H2,1H3
InChIKeyXTJCSMLMXITJDL-UHFFFAOYSA-N
MW352.47 g/mol
LogP6.16
Rot. Bonds7

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

2-butoxy-6-[4-(difluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139865676) has the molecular formula C21H30F2O2 and a molecular weight of 352.47 g/mol. Its IUPAC name is 2-butoxy-6-[4-(difluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-butoxy-6-[4-(difluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139865676
Molecular FormulaC21H30F2O2
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name2-butoxy-6-[4-(difluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCOC1CCC2CC(c3ccc(OC(F)F)cc3)CCC2C1
InChIInChI=1S/C21H30F2O2/c1-2-3-12-24-20-11-8-17-13-16(4-5-18(17)14-20)15-6-9-19(10-7-15)25-21(22)23/h6-7,9-10,16-18,20-21H,2-5,8,11-14H2,1H3
InChIKeyXTJCSMLMXITJDL-UHFFFAOYSA-N
XLogP6.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.47
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139865755
2-butoxy-6-(4-chlorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139865136
(4aR,6R,8aR)-2-butyl-6-[4-[4-(difluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809473
2-[4-[4-(difluoromethoxy)phenyl]cyclohexyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870011
4-(6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzonitrile
CID 139865141
1-[4-(4-decylcyclohexyl)cyclohexyl]-4-(difluoromethoxy)benzene
CID 18658967
2-[4-(difluoromethoxy)-3-fluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139864996
2-(difluoromethoxy)-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22383380
2-(4-chloro-3,5-difluorophenyl)-6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139864882
6-(6-butoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-ethyl-1,2,3,4-tetrahydronaphthalene
CID 139865642
2-(4-but-3-enylphenyl)-6-propoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139864925
2-[4-(difluoromethoxy)phenyl]-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868354

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-6-[4-(difluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-butoxy-6-[4-(difluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139865676) is 2-butoxy-6-[4-(difluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-butoxy-6-[4-(difluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-butoxy-6-[4-(difluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCOC1CCC2CC(c3ccc(OC(F)F)cc3)CCC2C1.
What is the InChIKey of 2-butoxy-6-[4-(difluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is XTJCSMLMXITJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2O2/c1-2-3-12-24-20-11-8-17-13-16(4-5-18(17)14-20)15-6-9-19(10-7-15)25-21(22)23/h6-7,9-10,16-18,20-21H,2-5,8,11-14H2,1H3.
What are the key properties of 2-butoxy-6-[4-(difluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-butoxy-6-[4-(difluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 352.47 g/mol, XLogP of 6.16, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-6-[4-(difluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139865676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).