[4-(1,2,2,2-tetrafluoroethoxy)phenyl] 4-hexylcyclohexane-1-carboxylate

C21H28F4O3 — CID 57060143

IUPAC[4-(1,2,2,2-tetrafluoroethoxy)phenyl] 4-hexylcyclohexane-1-carboxylate
SMILESCCCCCCC1CCC(C(=O)Oc2ccc(OC(F)C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H28F4O3/c1-2-3-4-5-6-15-7-9-16(10-8-15)19(26)27-17-11-13-18(14-12-17)28-20(22)21(23,24)25/h11-16,20H,2-10H2,1H3
InChIKeyCIWMLENDEZGIDS-UHFFFAOYSA-N
MW404.44 g/mol
LogP6.61
Rot. Bonds9

About [4-(1,2,2,2-tetrafluoroethoxy)phenyl] 4-hexylcyclohexane-1-carboxylate

[4-(1,2,2,2-tetrafluoroethoxy)phenyl] 4-hexylcyclohexane-1-carboxylate (PubChem CID 57060143) has the molecular formula C21H28F4O3 and a molecular weight of 404.44 g/mol. Its IUPAC name is [4-(1,2,2,2-tetrafluoroethoxy)phenyl] 4-hexylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(1,2,2,2-tetrafluoroethoxy)phenyl] 4-hexylcyclohexane-1-carboxylate
PubChem CID57060143
Molecular FormulaC21H28F4O3
Molecular Weight404.44 g/mol
Exact Mass404.20
IUPAC Name[4-(1,2,2,2-tetrafluoroethoxy)phenyl] 4-hexylcyclohexane-1-carboxylate
SMILESCCCCCCC1CCC(C(=O)Oc2ccc(OC(F)C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H28F4O3/c1-2-3-4-5-6-15-7-9-16(10-8-15)19(26)27-17-11-13-18(14-12-17)28-20(22)21(23,24)25/h11-16,20H,2-10H2,1H3
InChIKeyCIWMLENDEZGIDS-UHFFFAOYSA-N
XLogP6.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.44
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(difluoromethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate
CID 3126273
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
[4-(1,1,2,2,2-pentafluoroethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate
CID 18650596
[4-(difluoromethoxy)phenyl] 4-propylcyclohexane-1-carboxylate
CID 19436452
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
(4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334567
(4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23334826
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 54472341
(4-pentanoyloxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 71328341
[4-(4-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 14122067
(4-acetyloxyphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334878

Frequently Asked Questions

What is the IUPAC name of [4-(1,2,2,2-tetrafluoroethoxy)phenyl] 4-hexylcyclohexane-1-carboxylate?
The IUPAC name of [4-(1,2,2,2-tetrafluoroethoxy)phenyl] 4-hexylcyclohexane-1-carboxylate (CID 57060143) is [4-(1,2,2,2-tetrafluoroethoxy)phenyl] 4-hexylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-(1,2,2,2-tetrafluoroethoxy)phenyl] 4-hexylcyclohexane-1-carboxylate?
The canonical SMILES for [4-(1,2,2,2-tetrafluoroethoxy)phenyl] 4-hexylcyclohexane-1-carboxylate is CCCCCCC1CCC(C(=O)Oc2ccc(OC(F)C(F)(F)F)cc2)CC1.
What is the InChIKey of [4-(1,2,2,2-tetrafluoroethoxy)phenyl] 4-hexylcyclohexane-1-carboxylate?
The InChIKey is CIWMLENDEZGIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F4O3/c1-2-3-4-5-6-15-7-9-16(10-8-15)19(26)27-17-11-13-18(14-12-17)28-20(22)21(23,24)25/h11-16,20H,2-10H2,1H3.
What are the key properties of [4-(1,2,2,2-tetrafluoroethoxy)phenyl] 4-hexylcyclohexane-1-carboxylate?
[4-(1,2,2,2-tetrafluoroethoxy)phenyl] 4-hexylcyclohexane-1-carboxylate has a molecular weight of 404.44 g/mol, XLogP of 6.61, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2,2,2-tetrafluoroethoxy)phenyl] 4-hexylcyclohexane-1-carboxylate is sourced from PubChem (CID 57060143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).