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

C25H33F2N — CID 139865307

IUPAC6-(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
SMILESCCCCC1CCC2CC(C3CCc4c(cc(F)c(C#N)c4F)C3)CCC2C1
InChIInChI=1S/C25H33F2N/c1-2-3-4-16-5-6-18-12-19(8-7-17(18)11-16)20-9-10-22-21(13-20)14-24(26)23(15-28)25(22)27/h14,16-20H,2-13H2,1H3
InChIKeyFXXXEEZOJPAWDE-UHFFFAOYSA-N
MW385.54 g/mol
LogP6.96
Rot. Bonds4

About 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

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 (PubChem CID 139865307) has the molecular formula C25H33F2N and a molecular weight of 385.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID139865307
Molecular FormulaC25H33F2N
Molecular Weight385.54 g/mol
Exact Mass385.26
IUPAC Name6-(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
SMILESCCCCC1CCC2CC(C3CCc4c(cc(F)c(C#N)c4F)C3)CCC2C1
InChIInChI=1S/C25H33F2N/c1-2-3-4-16-5-6-18-12-19(8-7-17(18)11-16)20-9-10-22-21(13-20)14-24(26)23(15-28)25(22)27/h14,16-20H,2-13H2,1H3
InChIKeyFXXXEEZOJPAWDE-UHFFFAOYSA-N
XLogP6.96
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.54
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 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 with MolForge

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Related Compounds

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
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-(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
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-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849086
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
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
1,3-difluoro-6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849548
6-[2-(2,6-difluoro-4-pentylphenyl)ethyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848507
4-(7-butyl-1-fluoro-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile
CID 22044689
5-fluoro-2-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene
CID 139866001
5,7-difluoro-2-pentyl-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 139865877

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC1CCC2CC(C3CCc4c(cc(F)c(C#N)c4F)C3)CCC2C1.
What is the InChIKey of 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?
The InChIKey is FXXXEEZOJPAWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F2N/c1-2-3-4-16-5-6-18-12-19(8-7-17(18)11-16)20-9-10-22-21(13-20)14-24(26)23(15-28)25(22)27/h14,16-20H,2-13H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 385.54 g/mol, XLogP of 6.96, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139865307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).