1-(1-cyclohexyl-2,2,2-trifluoroethyl)-4-[4-(1-cyclohexyl-2,2,2-trifluoroethyl)phenoxy]benzene

C28H32F6O — CID 165112750

IUPAC1-(1-cyclohexyl-2,2,2-trifluoroethyl)-4-[4-(1-cyclohexyl-2,2,2-trifluoroethyl)phenoxy]benzene
SMILESFC(F)(F)C(c1ccc(Oc2ccc(C(C3CCCCC3)C(F)(F)F)cc2)cc1)C1CCCCC1
InChIInChI=1S/C28H32F6O/c29-27(30,31)25(19-7-3-1-4-8-19)21-11-15-23(16-12-21)35-24-17-13-22(14-18-24)26(28(32,33)34)20-9-5-2-6-10-20/h11-20,25-26H,1-10H2
InChIKeyFJLKNKSMRQNTTR-UHFFFAOYSA-N
MW498.55 g/mol
LogP9.93
Rot. Bonds6

About 1-(1-cyclohexyl-2,2,2-trifluoroethyl)-4-[4-(1-cyclohexyl-2,2,2-trifluoroethyl)phenoxy]benzene

1-(1-cyclohexyl-2,2,2-trifluoroethyl)-4-[4-(1-cyclohexyl-2,2,2-trifluoroethyl)phenoxy]benzene (PubChem CID 165112750) has the molecular formula C28H32F6O and a molecular weight of 498.55 g/mol. Its IUPAC name is 1-(1-cyclohexyl-2,2,2-trifluoroethyl)-4-[4-(1-cyclohexyl-2,2,2-trifluoroethyl)phenoxy]benzene.

Molecular Properties

Compound Name1-(1-cyclohexyl-2,2,2-trifluoroethyl)-4-[4-(1-cyclohexyl-2,2,2-trifluoroethyl)phenoxy]benzene
PubChem CID165112750
Molecular FormulaC28H32F6O
Molecular Weight498.55 g/mol
Exact Mass498.24
IUPAC Name1-(1-cyclohexyl-2,2,2-trifluoroethyl)-4-[4-(1-cyclohexyl-2,2,2-trifluoroethyl)phenoxy]benzene
SMILESFC(F)(F)C(c1ccc(Oc2ccc(C(C3CCCCC3)C(F)(F)F)cc2)cc1)C1CCCCC1
InChIInChI=1S/C28H32F6O/c29-27(30,31)25(19-7-3-1-4-8-19)21-11-15-23(16-12-21)35-24-17-13-22(14-18-24)26(28(32,33)34)20-9-5-2-6-10-20/h11-20,25-26H,1-10H2
InChIKeyFJLKNKSMRQNTTR-UHFFFAOYSA-N
XLogP9.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohexyl-2,2,2-trifluoroethyl)-4-[4-(1-cyclohexyl-2,2,2-trifluoroethyl)phenoxy]benzene?
The IUPAC name of 1-(1-cyclohexyl-2,2,2-trifluoroethyl)-4-[4-(1-cyclohexyl-2,2,2-trifluoroethyl)phenoxy]benzene (CID 165112750) is 1-(1-cyclohexyl-2,2,2-trifluoroethyl)-4-[4-(1-cyclohexyl-2,2,2-trifluoroethyl)phenoxy]benzene.
What is the SMILES notation for 1-(1-cyclohexyl-2,2,2-trifluoroethyl)-4-[4-(1-cyclohexyl-2,2,2-trifluoroethyl)phenoxy]benzene?
The canonical SMILES for 1-(1-cyclohexyl-2,2,2-trifluoroethyl)-4-[4-(1-cyclohexyl-2,2,2-trifluoroethyl)phenoxy]benzene is FC(F)(F)C(c1ccc(Oc2ccc(C(C3CCCCC3)C(F)(F)F)cc2)cc1)C1CCCCC1.
What is the InChIKey of 1-(1-cyclohexyl-2,2,2-trifluoroethyl)-4-[4-(1-cyclohexyl-2,2,2-trifluoroethyl)phenoxy]benzene?
The InChIKey is FJLKNKSMRQNTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F6O/c29-27(30,31)25(19-7-3-1-4-8-19)21-11-15-23(16-12-21)35-24-17-13-22(14-18-24)26(28(32,33)34)20-9-5-2-6-10-20/h11-20,25-26H,1-10H2.
What are the key properties of 1-(1-cyclohexyl-2,2,2-trifluoroethyl)-4-[4-(1-cyclohexyl-2,2,2-trifluoroethyl)phenoxy]benzene?
1-(1-cyclohexyl-2,2,2-trifluoroethyl)-4-[4-(1-cyclohexyl-2,2,2-trifluoroethyl)phenoxy]benzene has a molecular weight of 498.55 g/mol, XLogP of 9.93, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohexyl-2,2,2-trifluoroethyl)-4-[4-(1-cyclohexyl-2,2,2-trifluoroethyl)phenoxy]benzene is sourced from PubChem (CID 165112750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).