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

C21H29F3O2 — CID 139865755

IUPAC2-butoxy-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCOC1CCC2CC(c3ccc(OC(F)(F)F)cc3)CCC2C1
InChIInChI=1S/C21H29F3O2/c1-2-3-12-25-20-11-8-17-13-16(4-5-18(17)14-20)15-6-9-19(10-7-15)26-21(22,23)24/h6-7,9-10,16-18,20H,2-5,8,11-14H2,1H3
InChIKeyNZKQUJWXQFUZPG-UHFFFAOYSA-N
MW370.46 g/mol
LogP6.45
Rot. Bonds6

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

2-butoxy-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139865755) has the molecular formula C21H29F3O2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 2-butoxy-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-butoxy-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139865755
Molecular FormulaC21H29F3O2
Molecular Weight370.46 g/mol
Exact Mass370.21
IUPAC Name2-butoxy-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCOC1CCC2CC(c3ccc(OC(F)(F)F)cc3)CCC2C1
InChIInChI=1S/C21H29F3O2/c1-2-3-12-25-20-11-8-17-13-16(4-5-18(17)14-20)15-6-9-19(10-7-15)26-21(22,23)24/h6-7,9-10,16-18,20H,2-5,8,11-14H2,1H3
InChIKeyNZKQUJWXQFUZPG-UHFFFAOYSA-N
XLogP6.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.46
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butoxy-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-butoxy-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139865755) is 2-butoxy-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-butoxy-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-butoxy-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCOC1CCC2CC(c3ccc(OC(F)(F)F)cc3)CCC2C1.
What is the InChIKey of 2-butoxy-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is NZKQUJWXQFUZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3O2/c1-2-3-12-25-20-11-8-17-13-16(4-5-18(17)14-20)15-6-9-19(10-7-15)26-21(22,23)24/h6-7,9-10,16-18,20H,2-5,8,11-14H2,1H3.
What are the key properties of 2-butoxy-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-butoxy-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 370.46 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139865755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).