(4aR,6R,8aR)-2-propyl-6-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C26H31F3O — CID 20809535

IUPAC(4aR,6R,8aR)-2-propyl-6-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCC1CC[C@@H]2C[C@H](c3ccc(-c4ccc(OC(F)(F)F)cc4)cc3)CC[C@@H]2C1
InChIInChI=1S/C26H31F3O/c1-2-3-18-4-5-24-17-23(11-10-22(24)16-18)21-8-6-19(7-9-21)20-12-14-25(15-13-20)30-26(27,28)29/h6-9,12-15,18,22-24H,2-5,10-11,16-17H2,1H3/t18?,22-,23-,24-/m1/s1
InChIKeyVDKOFYWVHXFYML-YPEJVWIKSA-N
MW416.53 g/mol
LogP8.35
Rot. Bonds5

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

(4aR,6R,8aR)-2-propyl-6-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 20809535) has the molecular formula C26H31F3O and a molecular weight of 416.53 g/mol. Its IUPAC name is (4aR,6R,8aR)-2-propyl-6-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name(4aR,6R,8aR)-2-propyl-6-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID20809535
Molecular FormulaC26H31F3O
Molecular Weight416.53 g/mol
Exact Mass416.23
IUPAC Name(4aR,6R,8aR)-2-propyl-6-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCC1CC[C@@H]2C[C@H](c3ccc(-c4ccc(OC(F)(F)F)cc4)cc3)CC[C@@H]2C1
InChIInChI=1S/C26H31F3O/c1-2-3-18-4-5-24-17-23(11-10-22(24)16-18)21-8-6-19(7-9-21)20-12-14-25(15-13-20)30-26(27,28)29/h6-9,12-15,18,22-24H,2-5,10-11,16-17H2,1H3/t18?,22-,23-,24-/m1/s1
InChIKeyVDKOFYWVHXFYML-YPEJVWIKSA-N
XLogP8.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.53
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[2-(4-propylcyclohexyl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837145
2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383228
1-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-4-(trifluoromethoxy)benzene
CID 19695352
(4aR,6R,8aR)-2-pentyl-6-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809423
(2R,4aR,8aR)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809342
2-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383648
2-methyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 154531292
2-(4-prop-2-enoxyphenyl)-6-[2-(4-propylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837373
2-propyl-6-[4-(3,4,5-trifluorophenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384631
2-butyl-6-[4-(4-methoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383120
2-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-(trifluoromethoxy)naphthalene
CID 20808457
(2R,4aR,6R,8aR)-2-(4-fluorophenyl)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809899

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,8aR)-2-propyl-6-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of (4aR,6R,8aR)-2-propyl-6-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 20809535) is (4aR,6R,8aR)-2-propyl-6-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for (4aR,6R,8aR)-2-propyl-6-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for (4aR,6R,8aR)-2-propyl-6-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCC1CC[C@@H]2C[C@H](c3ccc(-c4ccc(OC(F)(F)F)cc4)cc3)CC[C@@H]2C1.
What is the InChIKey of (4aR,6R,8aR)-2-propyl-6-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is VDKOFYWVHXFYML-YPEJVWIKSA-N. The full InChI is InChI=1S/C26H31F3O/c1-2-3-18-4-5-24-17-23(11-10-22(24)16-18)21-8-6-19(7-9-21)20-12-14-25(15-13-20)30-26(27,28)29/h6-9,12-15,18,22-24H,2-5,10-11,16-17H2,1H3/t18?,22-,23-,24-/m1/s1.
What are the key properties of (4aR,6R,8aR)-2-propyl-6-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
(4aR,6R,8aR)-2-propyl-6-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 416.53 g/mol, XLogP of 8.35, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,8aR)-2-propyl-6-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 20809535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).