2-heptyl-6-[4-(3,4,5-trifluorophenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C29H37F3 — CID 22384775

IUPAC2-heptyl-6-[4-(3,4,5-trifluorophenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCCCCC1CCC2CC(c3ccc(-c4cc(F)c(F)c(F)c4)cc3)CCC2C1
InChIInChI=1S/C29H37F3/c1-2-3-4-5-6-7-20-8-9-25-17-24(15-14-23(25)16-20)21-10-12-22(13-11-21)26-18-27(30)29(32)28(31)19-26/h10-13,18-20,23-25H,2-9,14-17H2,1H3
InChIKeyWTGASBSCMHEQIA-UHFFFAOYSA-N
MW442.61 g/mol
LogP9.43
Rot. Bonds8

About 2-heptyl-6-[4-(3,4,5-trifluorophenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-heptyl-6-[4-(3,4,5-trifluorophenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 22384775) has the molecular formula C29H37F3 and a molecular weight of 442.61 g/mol. Its IUPAC name is 2-heptyl-6-[4-(3,4,5-trifluorophenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-heptyl-6-[4-(3,4,5-trifluorophenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID22384775
Molecular FormulaC29H37F3
Molecular Weight442.61 g/mol
Exact Mass442.28
IUPAC Name2-heptyl-6-[4-(3,4,5-trifluorophenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCCCCC1CCC2CC(c3ccc(-c4cc(F)c(F)c(F)c4)cc3)CCC2C1
InChIInChI=1S/C29H37F3/c1-2-3-4-5-6-7-20-8-9-25-17-24(15-14-23(25)16-20)21-10-12-22(13-11-21)26-18-27(30)29(32)28(31)19-26/h10-13,18-20,23-25H,2-9,14-17H2,1H3
InChIKeyWTGASBSCMHEQIA-UHFFFAOYSA-N
XLogP9.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.61
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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(2R,4aR,8aR)-2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
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CID 162030737
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Frequently Asked Questions

What is the IUPAC name of 2-heptyl-6-[4-(3,4,5-trifluorophenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-heptyl-6-[4-(3,4,5-trifluorophenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 22384775) is 2-heptyl-6-[4-(3,4,5-trifluorophenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-heptyl-6-[4-(3,4,5-trifluorophenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-heptyl-6-[4-(3,4,5-trifluorophenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCCCCC1CCC2CC(c3ccc(-c4cc(F)c(F)c(F)c4)cc3)CCC2C1.
What is the InChIKey of 2-heptyl-6-[4-(3,4,5-trifluorophenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is WTGASBSCMHEQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3/c1-2-3-4-5-6-7-20-8-9-25-17-24(15-14-23(25)16-20)21-10-12-22(13-11-21)26-18-27(30)29(32)28(31)19-26/h10-13,18-20,23-25H,2-9,14-17H2,1H3.
What are the key properties of 2-heptyl-6-[4-(3,4,5-trifluorophenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-heptyl-6-[4-(3,4,5-trifluorophenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 442.61 g/mol, XLogP of 9.43, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-6-[4-(3,4,5-trifluorophenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 22384775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).