1-(4-heptylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene

C28H33F3O — CID 67864922

IUPAC1-(4-heptylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
SMILESCCCCCCCC1CCC(c2ccc(C#Cc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C28H33F3O/c1-2-3-4-5-6-7-22-10-16-25(17-11-22)26-18-12-23(13-19-26)8-9-24-14-20-27(21-15-24)32-28(29,30)31/h12-15,18-22,25H,2-7,10-11,16-17H2,1H3
InChIKeyIHTZPCDSWOHZFZ-UHFFFAOYSA-N
MW442.57 g/mol
LogP8.62
Rot. Bonds8

About 1-(4-heptylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene

1-(4-heptylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene (PubChem CID 67864922) has the molecular formula C28H33F3O and a molecular weight of 442.57 g/mol. Its IUPAC name is 1-(4-heptylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-(4-heptylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
PubChem CID67864922
Molecular FormulaC28H33F3O
Molecular Weight442.57 g/mol
Exact Mass442.25
IUPAC Name1-(4-heptylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
SMILESCCCCCCCC1CCC(c2ccc(C#Cc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C28H33F3O/c1-2-3-4-5-6-7-22-10-16-25(17-11-22)26-18-12-23(13-19-26)8-9-24-14-20-27(21-15-24)32-28(29,30)31/h12-15,18-22,25H,2-7,10-11,16-17H2,1H3
InChIKeyIHTZPCDSWOHZFZ-UHFFFAOYSA-N
XLogP8.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.57
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 67864736
1-fluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 2189527
1-(4-butylcyclohexyl)-4-[2-(4-ethoxyphenyl)ethynyl]benzene
CID 23391128
1-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-4-(trifluoromethoxy)benzene
CID 19695352
9-pentyl-3-[4-(trifluoromethoxy)phenyl]spiro[5.5]undecane
CID 15201511
2-ethoxy-6-[2-[4-(4-heptylcyclohexyl)phenyl]ethynyl]naphthalene
CID 19912583
1-(4-octylcyclohexyl)-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene
CID 20538917
1-(4-heptylcyclohexyl)-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene
CID 20538913
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139

Frequently Asked Questions

What is the IUPAC name of 1-(4-heptylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene?
The IUPAC name of 1-(4-heptylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene (CID 67864922) is 1-(4-heptylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene.
What is the SMILES notation for 1-(4-heptylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene?
The canonical SMILES for 1-(4-heptylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene is CCCCCCCC1CCC(c2ccc(C#Cc3ccc(OC(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of 1-(4-heptylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene?
The InChIKey is IHTZPCDSWOHZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3O/c1-2-3-4-5-6-7-22-10-16-25(17-11-22)26-18-12-23(13-19-26)8-9-24-14-20-27(21-15-24)32-28(29,30)31/h12-15,18-22,25H,2-7,10-11,16-17H2,1H3.
What are the key properties of 1-(4-heptylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene?
1-(4-heptylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene has a molecular weight of 442.57 g/mol, XLogP of 8.62, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-heptylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene is sourced from PubChem (CID 67864922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).