6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoro-2-(trifluoromethyl)naphthalene

C25H29F5 — CID 22383155

IUPAC6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoro-2-(trifluoromethyl)naphthalene
SMILESCCCCC1CCC2CC(c3ccc4c(F)c(C(F)(F)F)c(F)cc4c3)CCC2C1
InChIInChI=1S/C25H29F5/c1-2-3-4-15-5-6-17-12-18(8-7-16(17)11-15)19-9-10-21-20(13-19)14-22(26)23(24(21)27)25(28,29)30/h9-10,13-18H,2-8,11-12H2,1H3
InChIKeyNLBLJIZSYOZCLY-UHFFFAOYSA-N
MW424.50 g/mol
LogP8.63
Rot. Bonds4

About 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoro-2-(trifluoromethyl)naphthalene

6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoro-2-(trifluoromethyl)naphthalene (PubChem CID 22383155) has the molecular formula C25H29F5 and a molecular weight of 424.50 g/mol. Its IUPAC name is 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoro-2-(trifluoromethyl)naphthalene.

Molecular Properties

Compound Name6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoro-2-(trifluoromethyl)naphthalene
PubChem CID22383155
Molecular FormulaC25H29F5
Molecular Weight424.50 g/mol
Exact Mass424.22
IUPAC Name6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoro-2-(trifluoromethyl)naphthalene
SMILESCCCCC1CCC2CC(c3ccc4c(F)c(C(F)(F)F)c(F)cc4c3)CCC2C1
InChIInChI=1S/C25H29F5/c1-2-3-4-15-5-6-17-12-18(8-7-16(17)11-15)19-9-10-21-20(13-19)14-22(26)23(24(21)27)25(28,29)30/h9-10,13-18H,2-8,11-12H2,1H3
InChIKeyNLBLJIZSYOZCLY-UHFFFAOYSA-N
XLogP8.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoro-2-(trifluoromethyl)naphthalene with MolForge

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Related Compounds

6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoro-2-(trifluoromethoxy)naphthalene
CID 22383597
1,3-difluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(trifluoromethoxy)naphthalene
CID 22384538
1,3-difluoro-2-methoxy-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22383601
2-chloro-1,3-difluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22384149
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
methyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoronaphthalene-2-carboxylate
CID 22385226
6-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2-difluoronaphthalene
CID 20808175
1,3-difluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid
CID 141020454
6-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,3-difluoronaphthalene-2-carbonitrile
CID 20808401
6-[(2R,4aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,3-difluoro-2-prop-2-enoxynaphthalene
CID 20807590
6-(4-butylcyclohexyl)-1,2,3-trifluoronaphthalene
CID 58840081
2,3-difluoro-6-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22384822

Frequently Asked Questions

What is the IUPAC name of 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoro-2-(trifluoromethyl)naphthalene?
The IUPAC name of 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoro-2-(trifluoromethyl)naphthalene (CID 22383155) is 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoro-2-(trifluoromethyl)naphthalene.
What is the SMILES notation for 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoro-2-(trifluoromethyl)naphthalene?
The canonical SMILES for 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoro-2-(trifluoromethyl)naphthalene is CCCCC1CCC2CC(c3ccc4c(F)c(C(F)(F)F)c(F)cc4c3)CCC2C1.
What is the InChIKey of 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoro-2-(trifluoromethyl)naphthalene?
The InChIKey is NLBLJIZSYOZCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F5/c1-2-3-4-15-5-6-17-12-18(8-7-16(17)11-15)19-9-10-21-20(13-19)14-22(26)23(24(21)27)25(28,29)30/h9-10,13-18H,2-8,11-12H2,1H3.
What are the key properties of 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoro-2-(trifluoromethyl)naphthalene?
6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoro-2-(trifluoromethyl)naphthalene has a molecular weight of 424.50 g/mol, XLogP of 8.63, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoro-2-(trifluoromethyl)naphthalene is sourced from PubChem (CID 22383155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).