1-[[4-(4-ethylcyclohexyl)phenoxy]methyl]-2,3,4-trifluorobenzene

C21H23F3O — CID 54334735

IUPAC1-[[4-(4-ethylcyclohexyl)phenoxy]methyl]-2,3,4-trifluorobenzene
SMILESCCC1CCC(c2ccc(OCc3ccc(F)c(F)c3F)cc2)CC1
InChIInChI=1S/C21H23F3O/c1-2-14-3-5-15(6-4-14)16-7-10-18(11-8-16)25-13-17-9-12-19(22)21(24)20(17)23/h7-12,14-15H,2-6,13H2,1H3
InChIKeyTUQOYQYZGKVVIO-UHFFFAOYSA-N
MW348.41 g/mol
LogP6.37
Rot. Bonds5

About 1-[[4-(4-ethylcyclohexyl)phenoxy]methyl]-2,3,4-trifluorobenzene

1-[[4-(4-ethylcyclohexyl)phenoxy]methyl]-2,3,4-trifluorobenzene (PubChem CID 54334735) has the molecular formula C21H23F3O and a molecular weight of 348.41 g/mol. Its IUPAC name is 1-[[4-(4-ethylcyclohexyl)phenoxy]methyl]-2,3,4-trifluorobenzene.

Molecular Properties

Compound Name1-[[4-(4-ethylcyclohexyl)phenoxy]methyl]-2,3,4-trifluorobenzene
PubChem CID54334735
Molecular FormulaC21H23F3O
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC Name1-[[4-(4-ethylcyclohexyl)phenoxy]methyl]-2,3,4-trifluorobenzene
SMILESCCC1CCC(c2ccc(OCc3ccc(F)c(F)c3F)cc2)CC1
InChIInChI=1S/C21H23F3O/c1-2-14-3-5-15(6-4-14)16-7-10-18(11-8-16)25-13-17-9-12-19(22)21(24)20(17)23/h7-12,14-15H,2-6,13H2,1H3
InChIKeyTUQOYQYZGKVVIO-UHFFFAOYSA-N
XLogP6.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.41
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,4-difluoro-1-[[4-(4-propylcyclohexyl)phenoxy]methyl]benzene
CID 67807199
1-(4-ethylcyclohexyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]benzene
CID 67779004
1-(4-ethylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 67864736
4-[[4-(4-butylcyclohexyl)phenoxy]methyl]-1,2-difluorobenzene
CID 67799683
2,3-difluoro-1-propyl-4-[4-[[4-(4-propylcyclohexyl)phenyl]methoxy]phenyl]benzene
CID 154607212
1,2-difluoro-4-[[4-(4-pentylcyclohexyl)phenoxy]methyl]benzene
CID 67797912
1,2-difluoro-4-[[4-(4-propylcyclohexyl)phenyl]methoxy]benzene
CID 22440333
4-[[4-(4-pentylcyclohexyl)phenoxy]methyl]benzene-1,3-diamine
CID 58289319
(4-chlorophenyl) 4-(4-ethylcyclohexyl)-2-fluorobenzoate
CID 14766639
1-(4-ethylcyclohexyl)-4-(2-fluorophenyl)benzene
CID 139911152
1-[3-(2-butylcyclohexyl)propoxy]-4-(4-ethylcyclohexyl)benzene
CID 67829684
1-(4-ethylcyclohexyl)-4-(4-propylcyclohexyl)benzene
CID 20538372

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-ethylcyclohexyl)phenoxy]methyl]-2,3,4-trifluorobenzene?
The IUPAC name of 1-[[4-(4-ethylcyclohexyl)phenoxy]methyl]-2,3,4-trifluorobenzene (CID 54334735) is 1-[[4-(4-ethylcyclohexyl)phenoxy]methyl]-2,3,4-trifluorobenzene.
What is the SMILES notation for 1-[[4-(4-ethylcyclohexyl)phenoxy]methyl]-2,3,4-trifluorobenzene?
The canonical SMILES for 1-[[4-(4-ethylcyclohexyl)phenoxy]methyl]-2,3,4-trifluorobenzene is CCC1CCC(c2ccc(OCc3ccc(F)c(F)c3F)cc2)CC1.
What is the InChIKey of 1-[[4-(4-ethylcyclohexyl)phenoxy]methyl]-2,3,4-trifluorobenzene?
The InChIKey is TUQOYQYZGKVVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3O/c1-2-14-3-5-15(6-4-14)16-7-10-18(11-8-16)25-13-17-9-12-19(22)21(24)20(17)23/h7-12,14-15H,2-6,13H2,1H3.
What are the key properties of 1-[[4-(4-ethylcyclohexyl)phenoxy]methyl]-2,3,4-trifluorobenzene?
1-[[4-(4-ethylcyclohexyl)phenoxy]methyl]-2,3,4-trifluorobenzene has a molecular weight of 348.41 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-ethylcyclohexyl)phenoxy]methyl]-2,3,4-trifluorobenzene is sourced from PubChem (CID 54334735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).