[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate

C27H36F4O3 — CID 70173581

IUPAC[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate
SMILESCCCCCC1CCC(/C=C/C2CCC(C(=O)Oc3ccc(OC(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C27H36F4O3/c1-2-3-4-5-19-6-8-20(9-7-19)10-11-21-12-14-22(15-13-21)26(32)33-23-16-17-25(24(28)18-23)34-27(29,30)31/h10-11,16-22H,2-9,12-15H2,1H3/b11-10+
InChIKeyDWLTYWGPWWRDMQ-ZHACJKMWSA-N
MW484.57 g/mol
LogP8.38
Rot. Bonds9

About [3-fluoro-4-(trifluoromethoxy)phenyl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate

[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate (PubChem CID 70173581) has the molecular formula C27H36F4O3 and a molecular weight of 484.57 g/mol. Its IUPAC name is [3-fluoro-4-(trifluoromethoxy)phenyl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate
PubChem CID70173581
Molecular FormulaC27H36F4O3
Molecular Weight484.57 g/mol
Exact Mass484.26
IUPAC Name[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate
SMILESCCCCCC1CCC(/C=C/C2CCC(C(=O)Oc3ccc(OC(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C27H36F4O3/c1-2-3-4-5-19-6-8-20(9-7-19)10-11-21-12-14-22(15-13-21)26(32)33-23-16-17-25(24(28)18-23)34-27(29,30)31/h10-11,16-22H,2-9,12-15H2,1H3/b11-10+
InChIKeyDWLTYWGPWWRDMQ-ZHACJKMWSA-N
XLogP8.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.57
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(trifluoromethoxy)phenyl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate
CID 20717287
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[(E)-2-[4-[difluoro-(4-methylcyclohexyl)methoxy]cyclohexyl]ethenyl]cyclohexane-1-carboxylate
CID 122502276
(6,7-difluoronaphthalen-2-yl) 4-heptylcyclohexane-1-carboxylate
CID 139853971
[4-(difluoromethylsulfanyl)-3-fluorophenyl] 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate
CID 56633222
(3,4,5-trifluorophenyl) 4-heptylcyclohexane-1-carboxylate
CID 18646075
2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]-1-(trifluoromethoxy)benzene
CID 139629293
(3-fluoro-4-prop-2-enoxyphenyl) 4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139868375
(3,4-dicyanophenyl) 4-pentylcyclohexane-1-carboxylate
CID 22359273
[4-(1,1,2,2,2-pentafluoroethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate
CID 18650596
[4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate
CID 19792982
[2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate
CID 19793037
(5,6,7-trifluoronaphthalen-2-yl) 4-pentylcyclohexane-1-carboxylate
CID 139854653

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(trifluoromethoxy)phenyl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate?
The IUPAC name of [3-fluoro-4-(trifluoromethoxy)phenyl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate (CID 70173581) is [3-fluoro-4-(trifluoromethoxy)phenyl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for [3-fluoro-4-(trifluoromethoxy)phenyl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate?
The canonical SMILES for [3-fluoro-4-(trifluoromethoxy)phenyl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate is CCCCCC1CCC(/C=C/C2CCC(C(=O)Oc3ccc(OC(F)(F)F)c(F)c3)CC2)CC1.
What is the InChIKey of [3-fluoro-4-(trifluoromethoxy)phenyl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate?
The InChIKey is DWLTYWGPWWRDMQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C27H36F4O3/c1-2-3-4-5-19-6-8-20(9-7-19)10-11-21-12-14-22(15-13-21)26(32)33-23-16-17-25(24(28)18-23)34-27(29,30)31/h10-11,16-22H,2-9,12-15H2,1H3/b11-10+.
What are the key properties of [3-fluoro-4-(trifluoromethoxy)phenyl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate?
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate has a molecular weight of 484.57 g/mol, XLogP of 8.38, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(trifluoromethoxy)phenyl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 70173581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).