2-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-(difluoromethoxy)-5,7-difluoro-1,2,3,4-tetrahydronaphthalene

C25H34F4O — CID 139865388

IUPAC2-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-(difluoromethoxy)-5,7-difluoro-1,2,3,4-tetrahydronaphthalene
SMILESCCCCC1CCC2CC(C3CCc4c(cc(F)c(OC(F)F)c4F)C3)CCC2C1
InChIInChI=1S/C25H34F4O/c1-2-3-4-15-5-6-17-12-18(8-7-16(17)11-15)19-9-10-21-20(13-19)14-22(26)24(23(21)27)30-25(28)29/h14-19,25H,2-13H2,1H3
InChIKeyPGVYZHFRJFGEKS-UHFFFAOYSA-N
MW426.54 g/mol
LogP7.69
Rot. Bonds6

About 2-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-(difluoromethoxy)-5,7-difluoro-1,2,3,4-tetrahydronaphthalene

2-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-(difluoromethoxy)-5,7-difluoro-1,2,3,4-tetrahydronaphthalene (PubChem CID 139865388) has the molecular formula C25H34F4O and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-(difluoromethoxy)-5,7-difluoro-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-(difluoromethoxy)-5,7-difluoro-1,2,3,4-tetrahydronaphthalene
PubChem CID139865388
Molecular FormulaC25H34F4O
Molecular Weight426.54 g/mol
Exact Mass426.25
IUPAC Name2-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-(difluoromethoxy)-5,7-difluoro-1,2,3,4-tetrahydronaphthalene
SMILESCCCCC1CCC2CC(C3CCc4c(cc(F)c(OC(F)F)c4F)C3)CCC2C1
InChIInChI=1S/C25H34F4O/c1-2-3-4-15-5-6-17-12-18(8-7-16(17)11-15)19-9-10-21-20(13-19)14-22(26)24(23(21)27)30-25(28)29/h14-19,25H,2-13H2,1H3
InChIKeyPGVYZHFRJFGEKS-UHFFFAOYSA-N
XLogP7.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-(difluoromethoxy)-5,7-difluoro-1,2,3,4-tetrahydronaphthalene with MolForge

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Related Compounds

2-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-5,7-difluoro-6-methoxy-1,2,3,4-tetrahydronaphthalene
CID 139866022
2-[4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-5,6,7-trifluoro-1,2,3,4-tetrahydronaphthalene
CID 139866121
6-[(E)-but-2-enoxy]-5,7-difluoro-2-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 139865563
6-(difluoromethoxy)-5-fluoro-2-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 139865562
6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139865307
6-(difluoromethoxy)-7-fluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 139865092
5,6,7-trifluoro-2-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene
CID 139866393
6-but-3-enyl-5,7-difluoro-2-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 139864787
2-(4-butylcyclohexyl)-6-[4-(difluoromethoxy)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837418
5-fluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalene
CID 139865787
[4-(difluoromethoxy)-3,5-difluorophenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139869272
2-[4-(difluoromethoxy)-3,5-difluorophenyl]-6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837246

Frequently Asked Questions

What is the IUPAC name of 2-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-(difluoromethoxy)-5,7-difluoro-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-(difluoromethoxy)-5,7-difluoro-1,2,3,4-tetrahydronaphthalene (CID 139865388) is 2-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-(difluoromethoxy)-5,7-difluoro-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-(difluoromethoxy)-5,7-difluoro-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-(difluoromethoxy)-5,7-difluoro-1,2,3,4-tetrahydronaphthalene is CCCCC1CCC2CC(C3CCc4c(cc(F)c(OC(F)F)c4F)C3)CCC2C1.
What is the InChIKey of 2-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-(difluoromethoxy)-5,7-difluoro-1,2,3,4-tetrahydronaphthalene?
The InChIKey is PGVYZHFRJFGEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F4O/c1-2-3-4-15-5-6-17-12-18(8-7-16(17)11-15)19-9-10-21-20(13-19)14-22(26)24(23(21)27)30-25(28)29/h14-19,25H,2-13H2,1H3.
What are the key properties of 2-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-(difluoromethoxy)-5,7-difluoro-1,2,3,4-tetrahydronaphthalene?
2-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-(difluoromethoxy)-5,7-difluoro-1,2,3,4-tetrahydronaphthalene has a molecular weight of 426.54 g/mol, XLogP of 7.69, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-(difluoromethoxy)-5,7-difluoro-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139865388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).