[4-(1,1,2,2,2-pentafluoroethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate

C20H25F5O3 — CID 18650596

IUPAC[4-(1,1,2,2,2-pentafluoroethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)Oc2ccc(OC(F)(F)C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H25F5O3/c1-2-3-4-5-14-6-8-15(9-7-14)18(26)27-16-10-12-17(13-11-16)28-20(24,25)19(21,22)23/h10-15H,2-9H2,1H3
InChIKeyXWSGXFOFQGMGLI-UHFFFAOYSA-N
MW408.41 g/mol
LogP6.51
Rot. Bonds8

About [4-(1,1,2,2,2-pentafluoroethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate

[4-(1,1,2,2,2-pentafluoroethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate (PubChem CID 18650596) has the molecular formula C20H25F5O3 and a molecular weight of 408.41 g/mol. Its IUPAC name is [4-(1,1,2,2,2-pentafluoroethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(1,1,2,2,2-pentafluoroethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate
PubChem CID18650596
Molecular FormulaC20H25F5O3
Molecular Weight408.41 g/mol
Exact Mass408.17
IUPAC Name[4-(1,1,2,2,2-pentafluoroethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)Oc2ccc(OC(F)(F)C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H25F5O3/c1-2-3-4-5-14-6-8-15(9-7-14)18(26)27-16-10-12-17(13-11-16)28-20(24,25)19(21,22)23/h10-15H,2-9H2,1H3
InChIKeyXWSGXFOFQGMGLI-UHFFFAOYSA-N
XLogP6.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.41
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
[4-(trifluoromethoxy)phenyl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate
CID 20717287
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
[4-(difluoromethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate
CID 3126273
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
(4-pentanoyloxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 71328341
(4-acetyloxyphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334878
[4-(1,2,2,2-tetrafluoroethoxy)phenyl] 4-hexylcyclohexane-1-carboxylate
CID 57060143
(4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23334826
(4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334567
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 54472341
(4-sulfanylphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 19993052

Frequently Asked Questions

What is the IUPAC name of [4-(1,1,2,2,2-pentafluoroethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate?
The IUPAC name of [4-(1,1,2,2,2-pentafluoroethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate (CID 18650596) is [4-(1,1,2,2,2-pentafluoroethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-(1,1,2,2,2-pentafluoroethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate?
The canonical SMILES for [4-(1,1,2,2,2-pentafluoroethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate is CCCCCC1CCC(C(=O)Oc2ccc(OC(F)(F)C(F)(F)F)cc2)CC1.
What is the InChIKey of [4-(1,1,2,2,2-pentafluoroethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate?
The InChIKey is XWSGXFOFQGMGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F5O3/c1-2-3-4-5-14-6-8-15(9-7-14)18(26)27-16-10-12-17(13-11-16)28-20(24,25)19(21,22)23/h10-15H,2-9H2,1H3.
What are the key properties of [4-(1,1,2,2,2-pentafluoroethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate?
[4-(1,1,2,2,2-pentafluoroethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate has a molecular weight of 408.41 g/mol, XLogP of 6.51, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,2,2,2-pentafluoroethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate is sourced from PubChem (CID 18650596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).