2-[difluoro-(3-fluoro-4-methylphenoxy)methyl]-5-[2-(4-ethoxycyclohexyl)ethyl]-1,3-difluorobenzene

C24H27F5O2 — CID 20654158

IUPAC2-[difluoro-(3-fluoro-4-methylphenoxy)methyl]-5-[2-(4-ethoxycyclohexyl)ethyl]-1,3-difluorobenzene
SMILESCCOC1CCC(CCc2cc(F)c(C(F)(F)Oc3ccc(C)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C24H27F5O2/c1-3-30-18-10-7-16(8-11-18)5-6-17-12-21(26)23(22(27)13-17)24(28,29)31-19-9-4-15(2)20(25)14-19/h4,9,12-14,16,18H,3,5-8,10-11H2,1-2H3
InChIKeyIDANUHHECZYILL-UHFFFAOYSA-N
MW442.47 g/mol
LogP7.07
Rot. Bonds8

About 2-[difluoro-(3-fluoro-4-methylphenoxy)methyl]-5-[2-(4-ethoxycyclohexyl)ethyl]-1,3-difluorobenzene

2-[difluoro-(3-fluoro-4-methylphenoxy)methyl]-5-[2-(4-ethoxycyclohexyl)ethyl]-1,3-difluorobenzene (PubChem CID 20654158) has the molecular formula C24H27F5O2 and a molecular weight of 442.47 g/mol. Its IUPAC name is 2-[difluoro-(3-fluoro-4-methylphenoxy)methyl]-5-[2-(4-ethoxycyclohexyl)ethyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name2-[difluoro-(3-fluoro-4-methylphenoxy)methyl]-5-[2-(4-ethoxycyclohexyl)ethyl]-1,3-difluorobenzene
PubChem CID20654158
Molecular FormulaC24H27F5O2
Molecular Weight442.47 g/mol
Exact Mass442.19
IUPAC Name2-[difluoro-(3-fluoro-4-methylphenoxy)methyl]-5-[2-(4-ethoxycyclohexyl)ethyl]-1,3-difluorobenzene
SMILESCCOC1CCC(CCc2cc(F)c(C(F)(F)Oc3ccc(C)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C24H27F5O2/c1-3-30-18-10-7-16(8-11-18)5-6-17-12-21(26)23(22(27)13-17)24(28,29)31-19-9-4-15(2)20(25)14-19/h4,9,12-14,16,18H,3,5-8,10-11H2,1-2H3
InChIKeyIDANUHHECZYILL-UHFFFAOYSA-N
XLogP7.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.47
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[2-[4-(ethoxymethyl)cyclohexyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene
CID 134222817
2-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]phenyl]phenoxy]methyl]-1,3-difluoro-5-propylbenzene
CID 59329977
2-[difluoro-(3,4,5-trimethylphenoxy)methyl]-1,3-difluoro-5-[(4-methylcyclohexyl)methyl]benzene
CID 21363214
5-[difluoro-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]-1,3-difluoro-2-(4-methylphenyl)benzene;bis(2-[difluoro-[3-fluoro-4-(4-methylphenyl)phenoxy]methyl]-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene);1-[difluoro-[3-fluoro-4-(4-methylphenyl)phenoxy]methyl]-2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]benzene;4-[difluoro-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]-2-fluoro-1-(4-methylphenyl)benzene;4-[4-[difluoro-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]phenyl]-2-fluoro-1-methylbenzene;2-[[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)benzene;2-[[3,5-difluoro-4-(4-methylphenyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene;1-[difluoro-[4-(4-methylphenyl)phenoxy]methyl]-2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]benzene
CID 159559185
4-[difluoro-(4-propylphenyl)methoxy]-2-fluoro-1-methylbenzene
CID 59933487
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-(4-ethoxycyclohexyl)phenyl]-2-fluorophenyl]-1,3-difluorobenzene
CID 59329733
4-[difluoro-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]methoxy]-2,6-difluorobenzonitrile
CID 70176548
5-[difluoro-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]-1,3-difluoro-2-(4-methylphenyl)benzene
CID 20705763
5-[difluoro-[4-[2-(4-nonylcyclohexyl)ethyl]phenyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]methoxy]-1,2,3-trifluorobenzene;methane
CID 162239496
2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene
CID 22440512
2-[bromo(difluoro)methyl]-1,3-difluoro-5-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 20653978
2-[[3,5-difluoro-4-[2-(4-methylcyclohexyl)ethyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene
CID 20705646

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-(3-fluoro-4-methylphenoxy)methyl]-5-[2-(4-ethoxycyclohexyl)ethyl]-1,3-difluorobenzene?
The IUPAC name of 2-[difluoro-(3-fluoro-4-methylphenoxy)methyl]-5-[2-(4-ethoxycyclohexyl)ethyl]-1,3-difluorobenzene (CID 20654158) is 2-[difluoro-(3-fluoro-4-methylphenoxy)methyl]-5-[2-(4-ethoxycyclohexyl)ethyl]-1,3-difluorobenzene.
What is the SMILES notation for 2-[difluoro-(3-fluoro-4-methylphenoxy)methyl]-5-[2-(4-ethoxycyclohexyl)ethyl]-1,3-difluorobenzene?
The canonical SMILES for 2-[difluoro-(3-fluoro-4-methylphenoxy)methyl]-5-[2-(4-ethoxycyclohexyl)ethyl]-1,3-difluorobenzene is CCOC1CCC(CCc2cc(F)c(C(F)(F)Oc3ccc(C)c(F)c3)c(F)c2)CC1.
What is the InChIKey of 2-[difluoro-(3-fluoro-4-methylphenoxy)methyl]-5-[2-(4-ethoxycyclohexyl)ethyl]-1,3-difluorobenzene?
The InChIKey is IDANUHHECZYILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F5O2/c1-3-30-18-10-7-16(8-11-18)5-6-17-12-21(26)23(22(27)13-17)24(28,29)31-19-9-4-15(2)20(25)14-19/h4,9,12-14,16,18H,3,5-8,10-11H2,1-2H3.
What are the key properties of 2-[difluoro-(3-fluoro-4-methylphenoxy)methyl]-5-[2-(4-ethoxycyclohexyl)ethyl]-1,3-difluorobenzene?
2-[difluoro-(3-fluoro-4-methylphenoxy)methyl]-5-[2-(4-ethoxycyclohexyl)ethyl]-1,3-difluorobenzene has a molecular weight of 442.47 g/mol, XLogP of 7.07, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-(3-fluoro-4-methylphenoxy)methyl]-5-[2-(4-ethoxycyclohexyl)ethyl]-1,3-difluorobenzene is sourced from PubChem (CID 20654158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).