(2R,4aR,8aR)-2-[4-(4-chloro-3,5-difluorophenyl)phenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C24H27ClF2 — CID 20809309

IUPAC(2R,4aR,8aR)-2-[4-(4-chloro-3,5-difluorophenyl)phenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCC1CC[C@@H]2C[C@H](c3ccc(-c4cc(F)c(Cl)c(F)c4)cc3)CC[C@@H]2C1
InChIInChI=1S/C24H27ClF2/c1-2-15-3-4-20-12-19(10-9-18(20)11-15)16-5-7-17(8-6-16)21-13-22(26)24(25)23(27)14-21/h5-8,13-15,18-20H,2-4,9-12H2,1H3/t15?,18-,19-,20-/m1/s1
InChIKeyIHXWHOJXLYVVAK-NKSDPYKRSA-N
MW388.93 g/mol
LogP8.00
Rot. Bonds3

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

(2R,4aR,8aR)-2-[4-(4-chloro-3,5-difluorophenyl)phenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 20809309) has the molecular formula C24H27ClF2 and a molecular weight of 388.93 g/mol. Its IUPAC name is (2R,4aR,8aR)-2-[4-(4-chloro-3,5-difluorophenyl)phenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name(2R,4aR,8aR)-2-[4-(4-chloro-3,5-difluorophenyl)phenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID20809309
Molecular FormulaC24H27ClF2
Molecular Weight388.93 g/mol
Exact Mass388.18
IUPAC Name(2R,4aR,8aR)-2-[4-(4-chloro-3,5-difluorophenyl)phenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCC1CC[C@@H]2C[C@H](c3ccc(-c4cc(F)c(Cl)c(F)c4)cc3)CC[C@@H]2C1
InChIInChI=1S/C24H27ClF2/c1-2-15-3-4-20-12-19(10-9-18(20)11-15)16-5-7-17(8-6-16)21-13-22(26)24(25)23(27)14-21/h5-8,13-15,18-20H,2-4,9-12H2,1H3/t15?,18-,19-,20-/m1/s1
InChIKeyIHXWHOJXLYVVAK-NKSDPYKRSA-N
XLogP8.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.93
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (2R,4aR,8aR)-2-[4-(4-chloro-3,5-difluorophenyl)phenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene with MolForge

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Related Compounds

(2R,4aR,8aR)-2-(4-chlorophenyl)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809545
2-ethyl-6-[4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384116
2-propyl-6-[4-(3,4,5-trifluorophenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384631
(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-heptyl-6-[4-(3,4,5-trifluorophenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384775
4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenol
CID 22384398
2-[4-(3,5-difluoro-4-methoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383610
2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383228
2-[4-(3,5-difluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383404
2-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384206
(4aR,6R,8aR)-2-ethyl-6-(3-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809252
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

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,8aR)-2-[4-(4-chloro-3,5-difluorophenyl)phenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of (2R,4aR,8aR)-2-[4-(4-chloro-3,5-difluorophenyl)phenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 20809309) is (2R,4aR,8aR)-2-[4-(4-chloro-3,5-difluorophenyl)phenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for (2R,4aR,8aR)-2-[4-(4-chloro-3,5-difluorophenyl)phenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for (2R,4aR,8aR)-2-[4-(4-chloro-3,5-difluorophenyl)phenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCC1CC[C@@H]2C[C@H](c3ccc(-c4cc(F)c(Cl)c(F)c4)cc3)CC[C@@H]2C1.
What is the InChIKey of (2R,4aR,8aR)-2-[4-(4-chloro-3,5-difluorophenyl)phenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is IHXWHOJXLYVVAK-NKSDPYKRSA-N. The full InChI is InChI=1S/C24H27ClF2/c1-2-15-3-4-20-12-19(10-9-18(20)11-15)16-5-7-17(8-6-16)21-13-22(26)24(25)23(27)14-21/h5-8,13-15,18-20H,2-4,9-12H2,1H3/t15?,18-,19-,20-/m1/s1.
What are the key properties of (2R,4aR,8aR)-2-[4-(4-chloro-3,5-difluorophenyl)phenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
(2R,4aR,8aR)-2-[4-(4-chloro-3,5-difluorophenyl)phenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 388.93 g/mol, XLogP of 8.00, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,8aR)-2-[4-(4-chloro-3,5-difluorophenyl)phenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 20809309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).