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

C25H29F3O — CID 139870442

IUPAC2-ethoxy-6-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCOC1CCC2CC(c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)CCC2C1
InChIInChI=1S/C25H29F3O/c1-2-29-24-14-11-21-15-20(7-8-22(21)16-24)19-5-3-17(4-6-19)18-9-12-23(13-10-18)25(26,27)28/h3-6,9-10,12-13,20-22,24H,2,7-8,11,14-16H2,1H3
InChIKeyZEUCXDDWDLHGJZ-UHFFFAOYSA-N
MW402.50 g/mol
LogP7.46
Rot. Bonds4

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

2-ethoxy-6-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139870442) has the molecular formula C25H29F3O and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-ethoxy-6-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-ethoxy-6-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139870442
Molecular FormulaC25H29F3O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name2-ethoxy-6-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCOC1CCC2CC(c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)CCC2C1
InChIInChI=1S/C25H29F3O/c1-2-29-24-14-11-21-15-20(7-8-22(21)16-24)19-5-3-17(4-6-19)18-9-12-23(13-10-18)25(26,27)28/h3-6,9-10,12-13,20-22,24H,2,7-8,11,14-16H2,1H3
InChIKeyZEUCXDDWDLHGJZ-UHFFFAOYSA-N
XLogP7.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.50
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-ethoxy-6-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139870442) is 2-ethoxy-6-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-ethoxy-6-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-ethoxy-6-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCOC1CCC2CC(c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)CCC2C1.
What is the InChIKey of 2-ethoxy-6-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is ZEUCXDDWDLHGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3O/c1-2-29-24-14-11-21-15-20(7-8-22(21)16-24)19-5-3-17(4-6-19)18-9-12-23(13-10-18)25(26,27)28/h3-6,9-10,12-13,20-22,24H,2,7-8,11,14-16H2,1H3.
What are the key properties of 2-ethoxy-6-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-ethoxy-6-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 402.50 g/mol, XLogP of 7.46, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139870442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).