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

C25H30F4 — CID 20808471

IUPAC6-[(6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluoro-2-(trifluoromethyl)naphthalene
SMILESCCCC[C@@H]1CC[C@@H]2CC(c3ccc4cc(C(F)(F)F)c(F)cc4c3)CCC2C1
InChIInChI=1S/C25H30F4/c1-2-3-4-16-5-6-18-12-19(8-7-17(18)11-16)20-9-10-21-14-23(25(27,28)29)24(26)15-22(21)13-20/h9-10,13-19H,2-8,11-12H2,1H3/t16-,17?,18-,19?/m1/s1
InChIKeyYQRRPEHWYBSVEF-TXQGORRRSA-N
MW406.51 g/mol
LogP8.49
Rot. Bonds4

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

6-[(6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluoro-2-(trifluoromethyl)naphthalene (PubChem CID 20808471) has the molecular formula C25H30F4 and a molecular weight of 406.51 g/mol. Its IUPAC name is 6-[(6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluoro-2-(trifluoromethyl)naphthalene.

Molecular Properties

Compound Name6-[(6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluoro-2-(trifluoromethyl)naphthalene
PubChem CID20808471
Molecular FormulaC25H30F4
Molecular Weight406.51 g/mol
Exact Mass406.23
IUPAC Name6-[(6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluoro-2-(trifluoromethyl)naphthalene
SMILESCCCC[C@@H]1CC[C@@H]2CC(c3ccc4cc(C(F)(F)F)c(F)cc4c3)CCC2C1
InChIInChI=1S/C25H30F4/c1-2-3-4-16-5-6-18-12-19(8-7-17(18)11-16)20-9-10-21-14-23(25(27,28)29)24(26)15-22(21)13-20/h9-10,13-19H,2-8,11-12H2,1H3/t16-,17?,18-,19?/m1/s1
InChIKeyYQRRPEHWYBSVEF-TXQGORRRSA-N
XLogP8.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.51
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 6-[(6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluoro-2-(trifluoromethyl)naphthalene with MolForge

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Related Compounds

2,3-difluoro-6-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22384822
6-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluoro-2-(trifluoromethoxy)naphthalene
CID 20808450
6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoro-2-(trifluoromethyl)naphthalene
CID 22383155
2-but-3-enyl-6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluoronaphthalene
CID 22384888
(2R,4aR,8aR)-2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809409
2-(difluoromethoxy)-3-fluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22383660
6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoro-2-(trifluoromethoxy)naphthalene
CID 22383597
2-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-(trifluoromethoxy)naphthalene
CID 20808457
6-[(6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene-2-carbonitrile
CID 20808419
2-[3-fluoro-4-(trifluoromethyl)phenyl]-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 22044576
6-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2-difluoronaphthalene
CID 20808175
2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867569

Frequently Asked Questions

What is the IUPAC name of 6-[(6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluoro-2-(trifluoromethyl)naphthalene?
The IUPAC name of 6-[(6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluoro-2-(trifluoromethyl)naphthalene (CID 20808471) is 6-[(6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluoro-2-(trifluoromethyl)naphthalene.
What is the SMILES notation for 6-[(6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluoro-2-(trifluoromethyl)naphthalene?
The canonical SMILES for 6-[(6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluoro-2-(trifluoromethyl)naphthalene is CCCC[C@@H]1CC[C@@H]2CC(c3ccc4cc(C(F)(F)F)c(F)cc4c3)CCC2C1.
What is the InChIKey of 6-[(6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluoro-2-(trifluoromethyl)naphthalene?
The InChIKey is YQRRPEHWYBSVEF-TXQGORRRSA-N. The full InChI is InChI=1S/C25H30F4/c1-2-3-4-16-5-6-18-12-19(8-7-17(18)11-16)20-9-10-21-14-23(25(27,28)29)24(26)15-22(21)13-20/h9-10,13-19H,2-8,11-12H2,1H3/t16-,17?,18-,19?/m1/s1.
What are the key properties of 6-[(6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluoro-2-(trifluoromethyl)naphthalene?
6-[(6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluoro-2-(trifluoromethyl)naphthalene has a molecular weight of 406.51 g/mol, XLogP of 8.49, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluoro-2-(trifluoromethyl)naphthalene is sourced from PubChem (CID 20808471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).