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

C24H26F4O — CID 20809401

IUPAC(2R,4aR,8aR)-2-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCC1CC[C@@H]2C[C@H](c3ccc(-c4ccc(OC(F)(F)F)c(F)c4)cc3)CC[C@@H]2C1
InChIInChI=1S/C24H26F4O/c1-15-2-3-20-13-19(9-8-18(20)12-15)16-4-6-17(7-5-16)21-10-11-23(22(25)14-21)29-24(26,27)28/h4-7,10-11,14-15,18-20H,2-3,8-9,12-13H2,1H3/t15?,18-,19-,20-/m1/s1
InChIKeyPFEDQWJYAMAJTH-NKSDPYKRSA-N
MW406.46 g/mol
LogP7.71
Rot. Bonds3

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

(2R,4aR,8aR)-2-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 20809401) has the molecular formula C24H26F4O and a molecular weight of 406.46 g/mol. Its IUPAC name is (2R,4aR,8aR)-2-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name(2R,4aR,8aR)-2-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID20809401
Molecular FormulaC24H26F4O
Molecular Weight406.46 g/mol
Exact Mass406.19
IUPAC Name(2R,4aR,8aR)-2-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCC1CC[C@@H]2C[C@H](c3ccc(-c4ccc(OC(F)(F)F)c(F)c4)cc3)CC[C@@H]2C1
InChIInChI=1S/C24H26F4O/c1-15-2-3-20-13-19(9-8-18(20)12-15)16-4-6-17(7-5-16)21-10-11-23(22(25)14-21)29-24(26,27)28/h4-7,10-11,14-15,18-20H,2-3,8-9,12-13H2,1H3/t15?,18-,19-,20-/m1/s1
InChIKeyPFEDQWJYAMAJTH-NKSDPYKRSA-N
XLogP7.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.46
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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Related Compounds

2-[4-(3-fluoro-4-methoxyphenyl)phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384938
2-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837275
2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385102
2-but-3-enyl-6-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866202
2-methyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 154531292
2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384447
2-fluoro-4-(4-methylcyclohexyl)-1-(trifluoromethoxy)benzene
CID 20591351
2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]-1-(trifluoromethoxy)benzene
CID 19436057
2-fluoro-1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 144809449
2-ethyl-6-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384069
2-[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384679
2-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870233

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,8aR)-2-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of (2R,4aR,8aR)-2-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 20809401) is (2R,4aR,8aR)-2-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for (2R,4aR,8aR)-2-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for (2R,4aR,8aR)-2-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CC1CC[C@@H]2C[C@H](c3ccc(-c4ccc(OC(F)(F)F)c(F)c4)cc3)CC[C@@H]2C1.
What is the InChIKey of (2R,4aR,8aR)-2-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is PFEDQWJYAMAJTH-NKSDPYKRSA-N. The full InChI is InChI=1S/C24H26F4O/c1-15-2-3-20-13-19(9-8-18(20)12-15)16-4-6-17(7-5-16)21-10-11-23(22(25)14-21)29-24(26,27)28/h4-7,10-11,14-15,18-20H,2-3,8-9,12-13H2,1H3/t15?,18-,19-,20-/m1/s1.
What are the key properties of (2R,4aR,8aR)-2-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
(2R,4aR,8aR)-2-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 406.46 g/mol, XLogP of 7.71, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,8aR)-2-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 20809401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).