6-ethyl-2-[4-(1,2,2-trifluoroethyl)cyclohexyl]oxy-1-(trifluoromethyl)-4a,8a-dihydronaphthalene

C21H24F6O — CID 163866805

IUPAC6-ethyl-2-[4-(1,2,2-trifluoroethyl)cyclohexyl]oxy-1-(trifluoromethyl)-4a,8a-dihydronaphthalene
SMILESCCC1=CC2C=CC(OC3CCC(C(F)C(F)F)CC3)=C(C(F)(F)F)C2C=C1
InChIInChI=1S/C21H24F6O/c1-2-12-3-9-16-14(11-12)6-10-17(18(16)21(25,26)27)28-15-7-4-13(5-8-15)19(22)20(23)24/h3,6,9-11,13-16,19-20H,2,4-5,7-8H2,1H3
InChIKeyPHIOHLWJUZMWAF-UHFFFAOYSA-N
MW406.41 g/mol
LogP6.69
Rot. Bonds5

About 6-ethyl-2-[4-(1,2,2-trifluoroethyl)cyclohexyl]oxy-1-(trifluoromethyl)-4a,8a-dihydronaphthalene

6-ethyl-2-[4-(1,2,2-trifluoroethyl)cyclohexyl]oxy-1-(trifluoromethyl)-4a,8a-dihydronaphthalene (PubChem CID 163866805) has the molecular formula C21H24F6O and a molecular weight of 406.41 g/mol. Its IUPAC name is 6-ethyl-2-[4-(1,2,2-trifluoroethyl)cyclohexyl]oxy-1-(trifluoromethyl)-4a,8a-dihydronaphthalene.

Molecular Properties

Compound Name6-ethyl-2-[4-(1,2,2-trifluoroethyl)cyclohexyl]oxy-1-(trifluoromethyl)-4a,8a-dihydronaphthalene
PubChem CID163866805
Molecular FormulaC21H24F6O
Molecular Weight406.41 g/mol
Exact Mass406.17
IUPAC Name6-ethyl-2-[4-(1,2,2-trifluoroethyl)cyclohexyl]oxy-1-(trifluoromethyl)-4a,8a-dihydronaphthalene
SMILESCCC1=CC2C=CC(OC3CCC(C(F)C(F)F)CC3)=C(C(F)(F)F)C2C=C1
InChIInChI=1S/C21H24F6O/c1-2-12-3-9-16-14(11-12)6-10-17(18(16)21(25,26)27)28-15-7-4-13(5-8-15)19(22)20(23)24/h3,6,9-11,13-16,19-20H,2,4-5,7-8H2,1H3
InChIKeyPHIOHLWJUZMWAF-UHFFFAOYSA-N
XLogP6.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.41
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-[4-(1,2,2-trifluoroethyl)cyclohexyl]oxy-1-(trifluoromethyl)-4a,8a-dihydronaphthalene?
The IUPAC name of 6-ethyl-2-[4-(1,2,2-trifluoroethyl)cyclohexyl]oxy-1-(trifluoromethyl)-4a,8a-dihydronaphthalene (CID 163866805) is 6-ethyl-2-[4-(1,2,2-trifluoroethyl)cyclohexyl]oxy-1-(trifluoromethyl)-4a,8a-dihydronaphthalene.
What is the SMILES notation for 6-ethyl-2-[4-(1,2,2-trifluoroethyl)cyclohexyl]oxy-1-(trifluoromethyl)-4a,8a-dihydronaphthalene?
The canonical SMILES for 6-ethyl-2-[4-(1,2,2-trifluoroethyl)cyclohexyl]oxy-1-(trifluoromethyl)-4a,8a-dihydronaphthalene is CCC1=CC2C=CC(OC3CCC(C(F)C(F)F)CC3)=C(C(F)(F)F)C2C=C1.
What is the InChIKey of 6-ethyl-2-[4-(1,2,2-trifluoroethyl)cyclohexyl]oxy-1-(trifluoromethyl)-4a,8a-dihydronaphthalene?
The InChIKey is PHIOHLWJUZMWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F6O/c1-2-12-3-9-16-14(11-12)6-10-17(18(16)21(25,26)27)28-15-7-4-13(5-8-15)19(22)20(23)24/h3,6,9-11,13-16,19-20H,2,4-5,7-8H2,1H3.
What are the key properties of 6-ethyl-2-[4-(1,2,2-trifluoroethyl)cyclohexyl]oxy-1-(trifluoromethyl)-4a,8a-dihydronaphthalene?
6-ethyl-2-[4-(1,2,2-trifluoroethyl)cyclohexyl]oxy-1-(trifluoromethyl)-4a,8a-dihydronaphthalene has a molecular weight of 406.41 g/mol, XLogP of 6.69, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-[4-(1,2,2-trifluoroethyl)cyclohexyl]oxy-1-(trifluoromethyl)-4a,8a-dihydronaphthalene is sourced from PubChem (CID 163866805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).