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

C30H43F3 — CID 139866121

IUPAC2-[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
SMILESCCCCC1CCC2CC(C3CCC(C4CCc5c(cc(F)c(F)c5F)C4)CC3)CCC2C1
InChIInChI=1S/C30H43F3/c1-2-3-4-19-5-6-25-16-23(12-11-22(25)15-19)20-7-9-21(10-8-20)24-13-14-27-26(17-24)18-28(31)30(33)29(27)32/h18-25H,2-17H2,1H3
InChIKeyWDDUPNAOLBJTJX-UHFFFAOYSA-N
MW460.67 g/mol
LogP9.04
Rot. Bonds5

About 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

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 (PubChem CID 139866121) has the molecular formula C30H43F3 and a molecular weight of 460.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID139866121
Molecular FormulaC30H43F3
Molecular Weight460.67 g/mol
Exact Mass460.33
IUPAC Name2-[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
SMILESCCCCC1CCC2CC(C3CCC(C4CCc5c(cc(F)c(F)c5F)C4)CC3)CCC2C1
InChIInChI=1S/C30H43F3/c1-2-3-4-19-5-6-25-16-23(12-11-22(25)15-19)20-7-9-21(10-8-20)24-13-14-27-26(17-24)18-28(31)30(33)29(27)32/h18-25H,2-17H2,1H3
InChIKeyWDDUPNAOLBJTJX-UHFFFAOYSA-N
XLogP9.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.67
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
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
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
2-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-5-fluoro-6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene
CID 139865912
7-fluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene
CID 139865475
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC1CCC2CC(C3CCC(C4CCc5c(cc(F)c(F)c5F)C4)CC3)CCC2C1.
What is the InChIKey of 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?
The InChIKey is WDDUPNAOLBJTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43F3/c1-2-3-4-19-5-6-25-16-23(12-11-22(25)15-19)20-7-9-21(10-8-20)24-13-14-27-26(17-24)18-28(31)30(33)29(27)32/h18-25H,2-17H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 460.67 g/mol, XLogP of 9.04, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139866121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).