6-fluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene

C24H36F4O — CID 154493011

IUPAC6-fluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCCCCCC1CCC(C2CCC(C3=CC(F)(OC(F)(F)F)CC=C3)CC2)CC1
InChIInChI=1S/C24H36F4O/c1-2-3-4-6-18-8-10-19(11-9-18)20-12-14-21(15-13-20)22-7-5-16-23(25,17-22)29-24(26,27)28/h5,7,17-21H,2-4,6,8-16H2,1H3
InChIKeyVNKGODAAFMSYQA-UHFFFAOYSA-N
MW416.54 g/mol
LogP8.27
Rot. Bonds7

About 6-fluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene

6-fluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene (PubChem CID 154493011) has the molecular formula C24H36F4O and a molecular weight of 416.54 g/mol. Its IUPAC name is 6-fluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name6-fluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene
PubChem CID154493011
Molecular FormulaC24H36F4O
Molecular Weight416.54 g/mol
Exact Mass416.27
IUPAC Name6-fluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCCCCCC1CCC(C2CCC(C3=CC(F)(OC(F)(F)F)CC=C3)CC2)CC1
InChIInChI=1S/C24H36F4O/c1-2-3-4-6-18-8-10-19(11-9-18)20-12-14-21(15-13-20)22-7-5-16-23(25,17-22)29-24(26,27)28/h5,7,17-21H,2-4,6,8-16H2,1H3
InChIKeyVNKGODAAFMSYQA-UHFFFAOYSA-N
XLogP8.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.54
LogP ≤ 58.27
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

5-fluoro-2-(4-propylcyclohexyl)-5-(1,1,2-trifluoroethoxy)-1H-naphthalene
CID 18411070
5-fluoro-2-(4-propylcyclohexyl)-5-(trifluoromethoxy)-1H-naphthalene
CID 21870069
2-(4-Propylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 53788398
2-(4-Ethylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 56611013
2-(4-Hexylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene
CID 56611573
2-(4-Pentylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 56611649
2-(4-Heptylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 56612566
2-(4-Ethylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene
CID 56615634
2-(4-Octylcyclohexen-1-yl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene
CID 56617428
2-(4-Butylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene
CID 56617994
2-(4-Octylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene
CID 56622213
5-(1,1,2,2,3-Pentafluoropropoxy)-2-(4-pentylcyclohexyl)cyclohexa-1,3-diene
CID 56622466

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene?
The IUPAC name of 6-fluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene (CID 154493011) is 6-fluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 6-fluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 6-fluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene is CCCCCC1CCC(C2CCC(C3=CC(F)(OC(F)(F)F)CC=C3)CC2)CC1.
What is the InChIKey of 6-fluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene?
The InChIKey is VNKGODAAFMSYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36F4O/c1-2-3-4-6-18-8-10-19(11-9-18)20-12-14-21(15-13-20)22-7-5-16-23(25,17-22)29-24(26,27)28/h5,7,17-21H,2-4,6,8-16H2,1H3.
What are the key properties of 6-fluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene?
6-fluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene has a molecular weight of 416.54 g/mol, XLogP of 8.27, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 154493011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).