3-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,6,8-trifluoro-2-(trifluoromethyl)naphthalene

C22H22F6 — CID 20808211

IUPAC3-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,6,8-trifluoro-2-(trifluoromethyl)naphthalene
SMILESC[C@@H]1CC[C@@H]2CC(c3cc4cc(F)cc(F)c4c(F)c3C(F)(F)F)CCC2C1
InChIInChI=1S/C22H22F6/c1-11-2-3-13-7-14(5-4-12(13)6-11)17-9-15-8-16(23)10-18(24)19(15)21(25)20(17)22(26,27)28/h8-14H,2-7H2,1H3/t11-,12?,13-,14?/m1/s1
InChIKeyMPEQRDWWYNSBJG-NELGMTEASA-N
MW400.41 g/mol
LogP7.60
Rot. Bonds1

About 3-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,6,8-trifluoro-2-(trifluoromethyl)naphthalene

3-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,6,8-trifluoro-2-(trifluoromethyl)naphthalene (PubChem CID 20808211) has the molecular formula C22H22F6 and a molecular weight of 400.41 g/mol. Its IUPAC name is 3-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,6,8-trifluoro-2-(trifluoromethyl)naphthalene.

Molecular Properties

Compound Name3-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,6,8-trifluoro-2-(trifluoromethyl)naphthalene
PubChem CID20808211
Molecular FormulaC22H22F6
Molecular Weight400.41 g/mol
Exact Mass400.16
IUPAC Name3-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,6,8-trifluoro-2-(trifluoromethyl)naphthalene
SMILESC[C@@H]1CC[C@@H]2CC(c3cc4cc(F)cc(F)c4c(F)c3C(F)(F)F)CCC2C1
InChIInChI=1S/C22H22F6/c1-11-2-3-13-7-14(5-4-12(13)6-11)17-9-15-8-16(23)10-18(24)19(15)21(25)20(17)22(26,27)28/h8-14H,2-7H2,1H3/t11-,12?,13-,14?/m1/s1
InChIKeyMPEQRDWWYNSBJG-NELGMTEASA-N
XLogP7.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.41
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 3-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,6,8-trifluoro-2-(trifluoromethyl)naphthalene 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
1,8-difluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(trifluoromethyl)naphthalene
CID 22384613
6-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,3,8-trifluoro-2-(trifluoromethoxy)naphthalene
CID 20808190
2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385102
3-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoronaphthalene-2-carbonitrile
CID 20808299
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
1,7-difluoro-2-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 142649638
1-cyclopropyl-3-fluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)benzene
CID 145154508
1,2,8-trifluoro-3-methoxy-7-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22383656
methyl 1,3,8-trifluoro-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate
CID 22384977
7,8-difluoro-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid
CID 141020375
2-[4-(3,5-difluorophenyl)-3,5-difluorophenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22382914

Frequently Asked Questions

What is the IUPAC name of 3-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,6,8-trifluoro-2-(trifluoromethyl)naphthalene?
The IUPAC name of 3-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,6,8-trifluoro-2-(trifluoromethyl)naphthalene (CID 20808211) is 3-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,6,8-trifluoro-2-(trifluoromethyl)naphthalene.
What is the SMILES notation for 3-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,6,8-trifluoro-2-(trifluoromethyl)naphthalene?
The canonical SMILES for 3-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,6,8-trifluoro-2-(trifluoromethyl)naphthalene is C[C@@H]1CC[C@@H]2CC(c3cc4cc(F)cc(F)c4c(F)c3C(F)(F)F)CCC2C1.
What is the InChIKey of 3-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,6,8-trifluoro-2-(trifluoromethyl)naphthalene?
The InChIKey is MPEQRDWWYNSBJG-NELGMTEASA-N. The full InChI is InChI=1S/C22H22F6/c1-11-2-3-13-7-14(5-4-12(13)6-11)17-9-15-8-16(23)10-18(24)19(15)21(25)20(17)22(26,27)28/h8-14H,2-7H2,1H3/t11-,12?,13-,14?/m1/s1.
What are the key properties of 3-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,6,8-trifluoro-2-(trifluoromethyl)naphthalene?
3-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,6,8-trifluoro-2-(trifluoromethyl)naphthalene has a molecular weight of 400.41 g/mol, XLogP of 7.60, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,6,8-trifluoro-2-(trifluoromethyl)naphthalene is sourced from PubChem (CID 20808211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).