[4-(difluoromethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate

C19H26F2O3 — CID 3126273

IUPAC[4-(difluoromethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)Oc2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C19H26F2O3/c1-2-3-4-5-14-6-8-15(9-7-14)18(22)23-16-10-12-17(13-11-16)24-19(20)21/h10-15,19H,2-9H2,1H3
InChIKeyFBQSBGODJVAKNP-UHFFFAOYSA-N
MW340.41 g/mol
LogP5.58
Rot. Bonds8

About [4-(difluoromethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate

[4-(difluoromethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate (PubChem CID 3126273) has the molecular formula C19H26F2O3 and a molecular weight of 340.41 g/mol. Its IUPAC name is [4-(difluoromethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(difluoromethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate
PubChem CID3126273
Molecular FormulaC19H26F2O3
Molecular Weight340.41 g/mol
Exact Mass340.19
IUPAC Name[4-(difluoromethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)Oc2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C19H26F2O3/c1-2-3-4-5-14-6-8-15(9-7-14)18(22)23-16-10-12-17(13-11-16)24-19(20)21/h10-15,19H,2-9H2,1H3
InChIKeyFBQSBGODJVAKNP-UHFFFAOYSA-N
XLogP5.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.41
LogP ≤ 55.58
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-propylcyclohexane-1-carboxylate
CID 19436452
[4-(1,2,2,2-tetrafluoroethoxy)phenyl] 4-hexylcyclohexane-1-carboxylate
CID 57060143
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
[4-(difluoromethoxy)phenyl] 3-(4-hexylcyclohexyl)propanoate
CID 67789714
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
(4-pentanoyloxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 71328341
[4-(1,1,2,2,2-pentafluoroethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate
CID 18650596
[4-(difluoromethoxy)phenyl] 3-(4-butylcyclohexyl)propanoate
CID 67789984
(4-acetyloxyphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334878
(4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23334826
(4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334567

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate?
The IUPAC name of [4-(difluoromethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate (CID 3126273) is [4-(difluoromethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-(difluoromethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate?
The canonical SMILES for [4-(difluoromethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate is CCCCCC1CCC(C(=O)Oc2ccc(OC(F)F)cc2)CC1.
What is the InChIKey of [4-(difluoromethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate?
The InChIKey is FBQSBGODJVAKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2O3/c1-2-3-4-5-14-6-8-15(9-7-14)18(22)23-16-10-12-17(13-11-16)24-19(20)21/h10-15,19H,2-9H2,1H3.
What are the key properties of [4-(difluoromethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate?
[4-(difluoromethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate has a molecular weight of 340.41 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate is sourced from PubChem (CID 3126273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).