1-[2-(4-ethylcyclohexyl)ethyl]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)benzene

C23H22F8O — CID 123618433

IUPAC1-[2-(4-ethylcyclohexyl)ethyl]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)benzene
SMILESCCC1CCC(CCc2c(F)c(F)c(-c3c(F)c(F)c(OC)c(F)c3F)c(F)c2F)CC1
InChIInChI=1S/C23H22F8O/c1-3-10-4-6-11(7-5-10)8-9-12-15(24)17(26)13(18(27)16(12)25)14-19(28)21(30)23(32-2)22(31)20(14)29/h10-11H,3-9H2,1-2H3
InChIKeyZTNXDXFSQJMVBP-UHFFFAOYSA-N
MW466.41 g/mol
LogP7.62
Rot. Bonds6

About 1-[2-(4-ethylcyclohexyl)ethyl]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)benzene

1-[2-(4-ethylcyclohexyl)ethyl]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)benzene (PubChem CID 123618433) has the molecular formula C23H22F8O and a molecular weight of 466.41 g/mol. Its IUPAC name is 1-[2-(4-ethylcyclohexyl)ethyl]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)benzene.

Molecular Properties

Compound Name1-[2-(4-ethylcyclohexyl)ethyl]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)benzene
PubChem CID123618433
Molecular FormulaC23H22F8O
Molecular Weight466.41 g/mol
Exact Mass466.15
IUPAC Name1-[2-(4-ethylcyclohexyl)ethyl]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)benzene
SMILESCCC1CCC(CCc2c(F)c(F)c(-c3c(F)c(F)c(OC)c(F)c3F)c(F)c2F)CC1
InChIInChI=1S/C23H22F8O/c1-3-10-4-6-11(7-5-10)8-9-12-15(24)17(26)13(18(27)16(12)25)14-19(28)21(30)23(32-2)22(31)20(14)29/h10-11H,3-9H2,1-2H3
InChIKeyZTNXDXFSQJMVBP-UHFFFAOYSA-N
XLogP7.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.41
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylcyclohexyl)ethyl]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)benzene?
The IUPAC name of 1-[2-(4-ethylcyclohexyl)ethyl]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)benzene (CID 123618433) is 1-[2-(4-ethylcyclohexyl)ethyl]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)benzene.
What is the SMILES notation for 1-[2-(4-ethylcyclohexyl)ethyl]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)benzene?
The canonical SMILES for 1-[2-(4-ethylcyclohexyl)ethyl]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)benzene is CCC1CCC(CCc2c(F)c(F)c(-c3c(F)c(F)c(OC)c(F)c3F)c(F)c2F)CC1.
What is the InChIKey of 1-[2-(4-ethylcyclohexyl)ethyl]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)benzene?
The InChIKey is ZTNXDXFSQJMVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F8O/c1-3-10-4-6-11(7-5-10)8-9-12-15(24)17(26)13(18(27)16(12)25)14-19(28)21(30)23(32-2)22(31)20(14)29/h10-11H,3-9H2,1-2H3.
What are the key properties of 1-[2-(4-ethylcyclohexyl)ethyl]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)benzene?
1-[2-(4-ethylcyclohexyl)ethyl]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)benzene has a molecular weight of 466.41 g/mol, XLogP of 7.62, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylcyclohexyl)ethyl]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)benzene is sourced from PubChem (CID 123618433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).