(2R,4aR,8aR)-2-[4-(4-ethylphenyl)-3,5-difluorophenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C25H30F2 — CID 20808978

IUPAC(2R,4aR,8aR)-2-[4-(4-ethylphenyl)-3,5-difluorophenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCc1ccc(-c2c(F)cc([C@@H]3CC[C@@H]4CC(C)CC[C@@H]4C3)cc2F)cc1
InChIInChI=1S/C25H30F2/c1-3-17-5-8-18(9-6-17)25-23(26)14-22(15-24(25)27)21-11-10-19-12-16(2)4-7-20(19)13-21/h5-6,8-9,14-16,19-21H,3-4,7,10-13H2,1-2H3/t16?,19-,20-,21-/m1/s1
InChIKeyKBNGZPQPBVRMAZ-QWZZGZKDSA-N
MW368.51 g/mol
LogP7.51
Rot. Bonds3

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

(2R,4aR,8aR)-2-[4-(4-ethylphenyl)-3,5-difluorophenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 20808978) has the molecular formula C25H30F2 and a molecular weight of 368.51 g/mol. Its IUPAC name is (2R,4aR,8aR)-2-[4-(4-ethylphenyl)-3,5-difluorophenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name(2R,4aR,8aR)-2-[4-(4-ethylphenyl)-3,5-difluorophenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID20808978
Molecular FormulaC25H30F2
Molecular Weight368.51 g/mol
Exact Mass368.23
IUPAC Name(2R,4aR,8aR)-2-[4-(4-ethylphenyl)-3,5-difluorophenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCc1ccc(-c2c(F)cc([C@@H]3CC[C@@H]4CC(C)CC[C@@H]4C3)cc2F)cc1
InChIInChI=1S/C25H30F2/c1-3-17-5-8-18(9-6-17)25-23(26)14-22(15-24(25)27)21-11-10-19-12-16(2)4-7-20(19)13-21/h5-6,8-9,14-16,19-21H,3-4,7,10-13H2,1-2H3/t16?,19-,20-,21-/m1/s1
InChIKeyKBNGZPQPBVRMAZ-QWZZGZKDSA-N
XLogP7.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.51
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

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Related Compounds

2-[4-(4-ethylphenyl)-3,5-difluorophenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385292
2-[4-(3,5-difluorophenyl)-3,5-difluorophenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22382914
(2R,4aR,8aR)-2-[4-[4-(difluoromethoxy)-3-fluorophenyl]-3,5-difluorophenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20808922
(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
2-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385286
(2R,4aR,8aR)-2-[3,5-difluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809012
2-butyl-6-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383401
(2R,4aR,8aR)-2-[4-[4-(difluoromethoxy)phenyl]-3,5-difluorophenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20808973
(2R,4aR,8aR)-2-[4-(4-but-3-enylphenyl)-3,5-difluorophenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20808948
1,3-difluoro-5-(4-methylcyclohexyl)-2-phenylbenzene
CID 18720868
2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383566
2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385102

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,8aR)-2-[4-(4-ethylphenyl)-3,5-difluorophenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of (2R,4aR,8aR)-2-[4-(4-ethylphenyl)-3,5-difluorophenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 20808978) is (2R,4aR,8aR)-2-[4-(4-ethylphenyl)-3,5-difluorophenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for (2R,4aR,8aR)-2-[4-(4-ethylphenyl)-3,5-difluorophenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for (2R,4aR,8aR)-2-[4-(4-ethylphenyl)-3,5-difluorophenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCc1ccc(-c2c(F)cc([C@@H]3CC[C@@H]4CC(C)CC[C@@H]4C3)cc2F)cc1.
What is the InChIKey of (2R,4aR,8aR)-2-[4-(4-ethylphenyl)-3,5-difluorophenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is KBNGZPQPBVRMAZ-QWZZGZKDSA-N. The full InChI is InChI=1S/C25H30F2/c1-3-17-5-8-18(9-6-17)25-23(26)14-22(15-24(25)27)21-11-10-19-12-16(2)4-7-20(19)13-21/h5-6,8-9,14-16,19-21H,3-4,7,10-13H2,1-2H3/t16?,19-,20-,21-/m1/s1.
What are the key properties of (2R,4aR,8aR)-2-[4-(4-ethylphenyl)-3,5-difluorophenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
(2R,4aR,8aR)-2-[4-(4-ethylphenyl)-3,5-difluorophenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 368.51 g/mol, XLogP of 7.51, 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-ethylphenyl)-3,5-difluorophenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 20808978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).