[4-[4-(trifluoromethoxy)cyclohexyl]cyclohex-3-en-1-yl]cyclooctane

C21H33F3O — CID 126551978

IUPAC[4-[4-(trifluoromethoxy)cyclohexyl]cyclohex-3-en-1-yl]cyclooctane
SMILESFC(F)(F)OC1CCC(C2=CCC(C3CCCCCCC3)CC2)CC1
InChIInChI=1S/C21H33F3O/c22-21(23,24)25-20-14-12-19(13-15-20)18-10-8-17(9-11-18)16-6-4-2-1-3-5-7-16/h10,16-17,19-20H,1-9,11-15H2
InChIKeyIFVDYBWEUUNTIW-UHFFFAOYSA-N
MW358.49 g/mol
LogP7.17
Rot. Bonds3

About [4-[4-(trifluoromethoxy)cyclohexyl]cyclohex-3-en-1-yl]cyclooctane

[4-[4-(trifluoromethoxy)cyclohexyl]cyclohex-3-en-1-yl]cyclooctane (PubChem CID 126551978) has the molecular formula C21H33F3O and a molecular weight of 358.49 g/mol. Its IUPAC name is [4-[4-(trifluoromethoxy)cyclohexyl]cyclohex-3-en-1-yl]cyclooctane.

Molecular Properties

Compound Name[4-[4-(trifluoromethoxy)cyclohexyl]cyclohex-3-en-1-yl]cyclooctane
PubChem CID126551978
Molecular FormulaC21H33F3O
Molecular Weight358.49 g/mol
Exact Mass358.25
IUPAC Name[4-[4-(trifluoromethoxy)cyclohexyl]cyclohex-3-en-1-yl]cyclooctane
SMILESFC(F)(F)OC1CCC(C2=CCC(C3CCCCCCC3)CC2)CC1
InChIInChI=1S/C21H33F3O/c22-21(23,24)25-20-14-12-19(13-15-20)18-10-8-17(9-11-18)16-6-4-2-1-3-5-7-16/h10,16-17,19-20H,1-9,11-15H2
InChIKeyIFVDYBWEUUNTIW-UHFFFAOYSA-N
XLogP7.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.49
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(4-cyclohexylcyclohexen-1-yl)cyclohexyl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138459016
1-methyl-4-[4-[4-(trifluoromethoxy)cyclohexyl]cyclohexyl]benzene
CID 15002107
(4R)-4-(4-but-3-enylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]cyclohexene
CID 126551924
1-(2-cyclohexylethyl)-4-(trifluoromethoxy)cyclohexane
CID 90243596
trifluoromethoxycyclobutane
CID 118087158
1-(3-fluoro-4-methylcyclohexyl)-4-(4-methylcyclohexyl)cyclohexene
CID 177321446
4-cyclohexylcyclohexan-1-one;(4-cyclohexylcyclohexen-1-yl) trifluoromethanesulfonate
CID 158248742
5-[difluoro-[4-[4-(4-propylcyclohexyl)cyclohex-3-en-1-yl]cyclohexyl]methoxy]-1,2,3-trifluorobenzene
CID 122578044
(1Z)-tricyclo[7.1.0.04,6]dec-1-ene
CID 10441753
4-(trifluoromethoxy)cyclohexan-1-ol
CID 137347053
ethyl 2-[(4S)-4-cyclohexylcyclohexen-1-yl]acetate
CID 125480749
4-(4-cyclohexylcyclohexen-1-yl)phenol
CID 139920230

Frequently Asked Questions

What is the IUPAC name of [4-[4-(trifluoromethoxy)cyclohexyl]cyclohex-3-en-1-yl]cyclooctane?
The IUPAC name of [4-[4-(trifluoromethoxy)cyclohexyl]cyclohex-3-en-1-yl]cyclooctane (CID 126551978) is [4-[4-(trifluoromethoxy)cyclohexyl]cyclohex-3-en-1-yl]cyclooctane.
What is the SMILES notation for [4-[4-(trifluoromethoxy)cyclohexyl]cyclohex-3-en-1-yl]cyclooctane?
The canonical SMILES for [4-[4-(trifluoromethoxy)cyclohexyl]cyclohex-3-en-1-yl]cyclooctane is FC(F)(F)OC1CCC(C2=CCC(C3CCCCCCC3)CC2)CC1.
What is the InChIKey of [4-[4-(trifluoromethoxy)cyclohexyl]cyclohex-3-en-1-yl]cyclooctane?
The InChIKey is IFVDYBWEUUNTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3O/c22-21(23,24)25-20-14-12-19(13-15-20)18-10-8-17(9-11-18)16-6-4-2-1-3-5-7-16/h10,16-17,19-20H,1-9,11-15H2.
What are the key properties of [4-[4-(trifluoromethoxy)cyclohexyl]cyclohex-3-en-1-yl]cyclooctane?
[4-[4-(trifluoromethoxy)cyclohexyl]cyclohex-3-en-1-yl]cyclooctane has a molecular weight of 358.49 g/mol, XLogP of 7.17, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(trifluoromethoxy)cyclohexyl]cyclohex-3-en-1-yl]cyclooctane is sourced from PubChem (CID 126551978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).