(2R,4aR,8aR)-2-[3-fluoro-4-(3-fluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C28H36F2 — CID 20809170

IUPAC(2R,4aR,8aR)-2-[3-fluoro-4-(3-fluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCCCC1CC[C@@H]2C[C@H](c3ccc(-c4cccc(F)c4)c(F)c3)CC[C@@H]2C1
InChIInChI=1S/C28H36F2/c1-2-3-4-5-7-20-10-11-22-17-23(13-12-21(22)16-20)24-14-15-27(28(30)19-24)25-8-6-9-26(29)18-25/h6,8-9,14-15,18-23H,2-5,7,10-13,16-17H2,1H3/t20?,21-,22-,23-/m1/s1
InChIKeyDXTCXYVQENVXGX-DYJXVCGVSA-N
MW410.59 g/mol
LogP8.90
Rot. Bonds7

About (2R,4aR,8aR)-2-[3-fluoro-4-(3-fluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

(2R,4aR,8aR)-2-[3-fluoro-4-(3-fluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 20809170) has the molecular formula C28H36F2 and a molecular weight of 410.59 g/mol. Its IUPAC name is (2R,4aR,8aR)-2-[3-fluoro-4-(3-fluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name(2R,4aR,8aR)-2-[3-fluoro-4-(3-fluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID20809170
Molecular FormulaC28H36F2
Molecular Weight410.59 g/mol
Exact Mass410.28
IUPAC Name(2R,4aR,8aR)-2-[3-fluoro-4-(3-fluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCCCC1CC[C@@H]2C[C@H](c3ccc(-c4cccc(F)c4)c(F)c3)CC[C@@H]2C1
InChIInChI=1S/C28H36F2/c1-2-3-4-5-7-20-10-11-22-17-23(13-12-21(22)16-20)24-14-15-27(28(30)19-24)25-8-6-9-26(29)18-25/h6,8-9,14-15,18-23H,2-5,7,10-13,16-17H2,1H3/t20?,21-,22-,23-/m1/s1
InChIKeyDXTCXYVQENVXGX-DYJXVCGVSA-N
XLogP8.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.59
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (2R,4aR,8aR)-2-[3-fluoro-4-(3-fluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,4aR,8aR)-2-[3,5-difluoro-4-(3-fluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20808942
(2R,4aR,8aR)-2-[3-fluoro-4-(4-fluorophenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809228
2-[3-fluoro-4-(4-methoxyphenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384470
2-[3-fluoro-4-(3-fluoro-4-methoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385033
2-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383102
2-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383648
(2R,4aR,8aR)-2-[3-fluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809128
2-[4-(3,5-difluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383404
(2R,4aR,8aR)-2-[3,5-difluoro-4-(4-fluorophenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20808983
(2R,4aR,8aR)-2-[4-(4-fluorophenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809496
1-(3-fluorophenyl)-4-(4-pentylcyclohexyl)-2-phenylbenzene
CID 18647585
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 (2R,4aR,8aR)-2-[3-fluoro-4-(3-fluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of (2R,4aR,8aR)-2-[3-fluoro-4-(3-fluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 20809170) is (2R,4aR,8aR)-2-[3-fluoro-4-(3-fluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for (2R,4aR,8aR)-2-[3-fluoro-4-(3-fluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for (2R,4aR,8aR)-2-[3-fluoro-4-(3-fluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCCCC1CC[C@@H]2C[C@H](c3ccc(-c4cccc(F)c4)c(F)c3)CC[C@@H]2C1.
What is the InChIKey of (2R,4aR,8aR)-2-[3-fluoro-4-(3-fluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is DXTCXYVQENVXGX-DYJXVCGVSA-N. The full InChI is InChI=1S/C28H36F2/c1-2-3-4-5-7-20-10-11-22-17-23(13-12-21(22)16-20)24-14-15-27(28(30)19-24)25-8-6-9-26(29)18-25/h6,8-9,14-15,18-23H,2-5,7,10-13,16-17H2,1H3/t20?,21-,22-,23-/m1/s1.
What are the key properties of (2R,4aR,8aR)-2-[3-fluoro-4-(3-fluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
(2R,4aR,8aR)-2-[3-fluoro-4-(3-fluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 410.59 g/mol, XLogP of 8.90, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,8aR)-2-[3-fluoro-4-(3-fluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 20809170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).