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

C23H27F3O — CID 20807468

IUPAC7-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-3-methoxynaphthalene
SMILESCCC1CCC2C[C@H](c3ccc4cc(OC)c(F)c(F)c4c3F)CC[C@@H]2C1
InChIInChI=1S/C23H27F3O/c1-3-13-4-5-15-11-16(7-6-14(15)10-13)18-9-8-17-12-19(27-2)22(25)23(26)20(17)21(18)24/h8-9,12-16H,3-7,10-11H2,1-2H3/t13?,14-,15?,16-/m1/s1
InChIKeySCTGHHUITOJXRT-GYTBAZASSA-N
MW376.46 g/mol
LogP6.98
Rot. Bonds3

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

7-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-3-methoxynaphthalene (PubChem CID 20807468) has the molecular formula C23H27F3O and a molecular weight of 376.46 g/mol. Its IUPAC name is 7-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-3-methoxynaphthalene.

Molecular Properties

Compound Name7-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-3-methoxynaphthalene
PubChem CID20807468
Molecular FormulaC23H27F3O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name7-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-3-methoxynaphthalene
SMILESCCC1CCC2C[C@H](c3ccc4cc(OC)c(F)c(F)c4c3F)CC[C@@H]2C1
InChIInChI=1S/C23H27F3O/c1-3-13-4-5-15-11-16(7-6-14(15)10-13)18-9-8-17-12-19(27-2)22(25)23(26)20(17)21(18)24/h8-9,12-16H,3-7,10-11H2,1-2H3/t13?,14-,15?,16-/m1/s1
InChIKeySCTGHHUITOJXRT-GYTBAZASSA-N
XLogP6.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.46
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 7-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-3-methoxynaphthalene with MolForge

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Related Compounds

7-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-3-prop-2-enoxynaphthalene
CID 20807455
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
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
methyl 3,4,5-trifluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate
CID 22382938
1,2,8-trifluoro-7-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-prop-2-enoxynaphthalene
CID 22384550
methyl 6-[(4aS,8aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-5-fluoronaphthalene-2-carboxylate
CID 20808811
2-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoro-6-[(E)-pent-3-enyl]naphthalene
CID 20807780
methyl 6-[(4aS,8aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluoronaphthalene-2-carboxylate
CID 20808783
1,7-difluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxynaphthalene
CID 22383101
2-(4-butylcyclohexyl)-6-(2,3-difluoro-4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837372
2-(2,3-difluoro-4-methoxyphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837056
2-(2,3-difluoro-4-propoxyphenyl)-6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837053

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-3-methoxynaphthalene?
The IUPAC name of 7-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-3-methoxynaphthalene (CID 20807468) is 7-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-3-methoxynaphthalene.
What is the SMILES notation for 7-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-3-methoxynaphthalene?
The canonical SMILES for 7-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-3-methoxynaphthalene is CCC1CCC2C[C@H](c3ccc4cc(OC)c(F)c(F)c4c3F)CC[C@@H]2C1.
What is the InChIKey of 7-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-3-methoxynaphthalene?
The InChIKey is SCTGHHUITOJXRT-GYTBAZASSA-N. The full InChI is InChI=1S/C23H27F3O/c1-3-13-4-5-15-11-16(7-6-14(15)10-13)18-9-8-17-12-19(27-2)22(25)23(26)20(17)21(18)24/h8-9,12-16H,3-7,10-11H2,1-2H3/t13?,14-,15?,16-/m1/s1.
What are the key properties of 7-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-3-methoxynaphthalene?
7-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-3-methoxynaphthalene has a molecular weight of 376.46 g/mol, XLogP of 6.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-3-methoxynaphthalene is sourced from PubChem (CID 20807468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).