1-(4-pentylcyclohexyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene

C25H31F3O — CID 19021199

IUPAC1-(4-pentylcyclohexyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
SMILESCCCCCC1CCC(c2ccc(COc3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C25H31F3O/c1-2-3-4-5-19-6-10-21(11-7-19)22-12-8-20(9-13-22)18-29-24-16-14-23(15-17-24)25(26,27)28/h8-9,12-17,19,21H,2-7,10-11,18H2,1H3
InChIKeyJCNHXLXQWWXFJY-UHFFFAOYSA-N
MW404.52 g/mol
LogP8.14
Rot. Bonds8

About 1-(4-pentylcyclohexyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene

1-(4-pentylcyclohexyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene (PubChem CID 19021199) has the molecular formula C25H31F3O and a molecular weight of 404.52 g/mol. Its IUPAC name is 1-(4-pentylcyclohexyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene.

Molecular Properties

Compound Name1-(4-pentylcyclohexyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
PubChem CID19021199
Molecular FormulaC25H31F3O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC Name1-(4-pentylcyclohexyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
SMILESCCCCCC1CCC(c2ccc(COc3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C25H31F3O/c1-2-3-4-5-19-6-10-21(11-7-19)22-12-8-20(9-13-22)18-29-24-16-14-23(15-17-24)25(26,27)28/h8-9,12-17,19,21H,2-7,10-11,18H2,1H3
InChIKeyJCNHXLXQWWXFJY-UHFFFAOYSA-N
XLogP8.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.52
LogP ≤ 58.14
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

1-butoxy-4-[[4-(4-pentylcyclohexyl)phenyl]methoxy]benzene
CID 54111085
1-(4-ethylcyclohexyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]benzene
CID 67779004
1-(4-hexylcyclohexyl)-4-(trifluoromethyl)benzene
CID 57132254
pentafluoro-[4-[[4-(4-octylcyclohexyl)phenyl]methoxy]phenyl]-λ6-sulfane
CID 88523413
1,2-difluoro-4-[[4-(4-pentylcyclohexyl)phenoxy]methyl]benzene
CID 67797912
1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene
CID 14985198
pentakis(4-[[4-(4-butylcyclohexyl)phenyl]methoxy]benzenethiol);pentahydrofluoride
CID 173376017
4-[[4-(4-butylcyclohexyl)phenoxy]methyl]-1,2-difluorobenzene
CID 67799683
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339

Frequently Asked Questions

What is the IUPAC name of 1-(4-pentylcyclohexyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene?
The IUPAC name of 1-(4-pentylcyclohexyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene (CID 19021199) is 1-(4-pentylcyclohexyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene.
What is the SMILES notation for 1-(4-pentylcyclohexyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene?
The canonical SMILES for 1-(4-pentylcyclohexyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene is CCCCCC1CCC(c2ccc(COc3ccc(C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of 1-(4-pentylcyclohexyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene?
The InChIKey is JCNHXLXQWWXFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3O/c1-2-3-4-5-19-6-10-21(11-7-19)22-12-8-20(9-13-22)18-29-24-16-14-23(15-17-24)25(26,27)28/h8-9,12-17,19,21H,2-7,10-11,18H2,1H3.
What are the key properties of 1-(4-pentylcyclohexyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene?
1-(4-pentylcyclohexyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene has a molecular weight of 404.52 g/mol, XLogP of 8.14, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pentylcyclohexyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene is sourced from PubChem (CID 19021199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).