3-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-chloro-1,6,8-trifluoronaphthalene

C26H32ClF3 — CID 20808196

IUPAC3-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-chloro-1,6,8-trifluoronaphthalene
SMILESCCCCCC[C@@H]1CC[C@@H]2CC(c3cc4cc(F)cc(F)c4c(F)c3Cl)CCC2C1
InChIInChI=1S/C26H32ClF3/c1-2-3-4-5-6-16-7-8-18-12-19(10-9-17(18)11-16)22-14-20-13-21(28)15-23(29)24(20)26(30)25(22)27/h13-19H,2-12H2,1H3/t16-,17?,18-,19?/m1/s1
InChIKeyMCHUQNDMWRWSMK-TXQGORRRSA-N
MW436.99 g/mol
LogP9.18
Rot. Bonds6

About 3-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-chloro-1,6,8-trifluoronaphthalene

3-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-chloro-1,6,8-trifluoronaphthalene (PubChem CID 20808196) has the molecular formula C26H32ClF3 and a molecular weight of 436.99 g/mol. Its IUPAC name is 3-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-chloro-1,6,8-trifluoronaphthalene.

Molecular Properties

Compound Name3-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-chloro-1,6,8-trifluoronaphthalene
PubChem CID20808196
Molecular FormulaC26H32ClF3
Molecular Weight436.99 g/mol
Exact Mass436.21
IUPAC Name3-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-chloro-1,6,8-trifluoronaphthalene
SMILESCCCCCC[C@@H]1CC[C@@H]2CC(c3cc4cc(F)cc(F)c4c(F)c3Cl)CCC2C1
InChIInChI=1S/C26H32ClF3/c1-2-3-4-5-6-16-7-8-18-12-19(10-9-17(18)11-16)22-14-20-13-21(28)15-23(29)24(20)26(30)25(22)27/h13-19H,2-12H2,1H3/t16-,17?,18-,19?/m1/s1
InChIKeyMCHUQNDMWRWSMK-TXQGORRRSA-N
XLogP9.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.99
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-chloro-1,6,8-trifluoronaphthalene with MolForge

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Related Compounds

1,6,8-trifluoro-3-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(trifluoromethyl)naphthalene
CID 22384419
6-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,8-tetrafluoronaphthalene
CID 20808156
1,8-difluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(trifluoromethyl)naphthalene
CID 22384613
1,2-difluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 142649684
3-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoronaphthalene-2-carbonitrile
CID 20808300
2-chloro-1,3-difluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22384149
3-[(2R,4aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-7-methoxynaphthalene
CID 20807504
2-[2-(4-hexylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837354
1,3,8-trifluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid
CID 141020470
methyl 1,3,8-trifluoro-6-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate
CID 22383978
2-heptyl-6-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867239
1,8-difluoro-2-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-prop-2-enoxynaphthalene
CID 22383941

Frequently Asked Questions

What is the IUPAC name of 3-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-chloro-1,6,8-trifluoronaphthalene?
The IUPAC name of 3-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-chloro-1,6,8-trifluoronaphthalene (CID 20808196) is 3-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-chloro-1,6,8-trifluoronaphthalene.
What is the SMILES notation for 3-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-chloro-1,6,8-trifluoronaphthalene?
The canonical SMILES for 3-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-chloro-1,6,8-trifluoronaphthalene is CCCCCC[C@@H]1CC[C@@H]2CC(c3cc4cc(F)cc(F)c4c(F)c3Cl)CCC2C1.
What is the InChIKey of 3-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-chloro-1,6,8-trifluoronaphthalene?
The InChIKey is MCHUQNDMWRWSMK-TXQGORRRSA-N. The full InChI is InChI=1S/C26H32ClF3/c1-2-3-4-5-6-16-7-8-18-12-19(10-9-17(18)11-16)22-14-20-13-21(28)15-23(29)24(20)26(30)25(22)27/h13-19H,2-12H2,1H3/t16-,17?,18-,19?/m1/s1.
What are the key properties of 3-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-chloro-1,6,8-trifluoronaphthalene?
3-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-chloro-1,6,8-trifluoronaphthalene has a molecular weight of 436.99 g/mol, XLogP of 9.18, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-chloro-1,6,8-trifluoronaphthalene is sourced from PubChem (CID 20808196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).