1-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-4-ethyl-2,3-difluorobenzene

C26H32F4O — CID 20705608

IUPAC1-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-4-ethyl-2,3-difluorobenzene
SMILESCCCCCC1CCC(c2ccc(C(F)(F)Oc3ccc(CC)c(F)c3F)cc2)CC1
InChIInChI=1S/C26H32F4O/c1-3-5-6-7-18-8-10-20(11-9-18)21-12-15-22(16-13-21)26(29,30)31-23-17-14-19(4-2)24(27)25(23)28/h12-18,20H,3-11H2,1-2H3
InChIKeyQGPSVETUYUPWDR-UHFFFAOYSA-N
MW436.53 g/mol
LogP8.51
Rot. Bonds9

About 1-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-4-ethyl-2,3-difluorobenzene

1-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-4-ethyl-2,3-difluorobenzene (PubChem CID 20705608) has the molecular formula C26H32F4O and a molecular weight of 436.53 g/mol. Its IUPAC name is 1-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-4-ethyl-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-4-ethyl-2,3-difluorobenzene
PubChem CID20705608
Molecular FormulaC26H32F4O
Molecular Weight436.53 g/mol
Exact Mass436.24
IUPAC Name1-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-4-ethyl-2,3-difluorobenzene
SMILESCCCCCC1CCC(c2ccc(C(F)(F)Oc3ccc(CC)c(F)c3F)cc2)CC1
InChIInChI=1S/C26H32F4O/c1-3-5-6-7-18-8-10-20(11-9-18)21-12-15-22(16-13-21)26(29,30)31-23-17-14-19(4-2)24(27)25(23)28/h12-18,20H,3-11H2,1-2H3
InChIKeyQGPSVETUYUPWDR-UHFFFAOYSA-N
XLogP8.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.53
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-ethyl-6-methylphenol
CID 121323756
5-[2-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]phenyl]-1,2,3-trifluorobenzene
CID 22883418
4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-ethyl-6-propan-2-ylphenol
CID 121323753
5-[[4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 70173191
4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2,6-dimethylphenol
CID 121323745
1-(4-hexylcyclohexyl)-4-(trifluoromethyl)benzene
CID 57132254
1-ethoxy-2,3-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl]benzene
CID 154607279
1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene
CID 14985198
1-(difluoromethoxy)-4-[2-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]phenyl]-2-fluorobenzene
CID 22941265
1-fluoro-4-(4-tridecylcyclohexyl)benzene
CID 20560903
1-fluoro-4-(4-octylcyclohexyl)benzene
CID 20560899
5-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-1,2,3-trifluorobenzene
CID 70176343

Frequently Asked Questions

What is the IUPAC name of 1-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-4-ethyl-2,3-difluorobenzene?
The IUPAC name of 1-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-4-ethyl-2,3-difluorobenzene (CID 20705608) is 1-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-4-ethyl-2,3-difluorobenzene.
What is the SMILES notation for 1-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-4-ethyl-2,3-difluorobenzene?
The canonical SMILES for 1-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-4-ethyl-2,3-difluorobenzene is CCCCCC1CCC(c2ccc(C(F)(F)Oc3ccc(CC)c(F)c3F)cc2)CC1.
What is the InChIKey of 1-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-4-ethyl-2,3-difluorobenzene?
The InChIKey is QGPSVETUYUPWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F4O/c1-3-5-6-7-18-8-10-20(11-9-18)21-12-15-22(16-13-21)26(29,30)31-23-17-14-19(4-2)24(27)25(23)28/h12-18,20H,3-11H2,1-2H3.
What are the key properties of 1-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-4-ethyl-2,3-difluorobenzene?
1-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-4-ethyl-2,3-difluorobenzene has a molecular weight of 436.53 g/mol, XLogP of 8.51, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-4-ethyl-2,3-difluorobenzene is sourced from PubChem (CID 20705608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).