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

C17H22F2O3 — CID 19436452

IUPAC[4-(difluoromethoxy)phenyl] 4-propylcyclohexane-1-carboxylate
SMILESCCCC1CCC(C(=O)Oc2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C17H22F2O3/c1-2-3-12-4-6-13(7-5-12)16(20)21-14-8-10-15(11-9-14)22-17(18)19/h8-13,17H,2-7H2,1H3
InChIKeyBIBGLOBYJLLASN-UHFFFAOYSA-N
MW312.36 g/mol
LogP4.80
Rot. Bonds6

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

[4-(difluoromethoxy)phenyl] 4-propylcyclohexane-1-carboxylate (PubChem CID 19436452) has the molecular formula C17H22F2O3 and a molecular weight of 312.36 g/mol. Its IUPAC name is [4-(difluoromethoxy)phenyl] 4-propylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(difluoromethoxy)phenyl] 4-propylcyclohexane-1-carboxylate
PubChem CID19436452
Molecular FormulaC17H22F2O3
Molecular Weight312.36 g/mol
Exact Mass312.15
IUPAC Name[4-(difluoromethoxy)phenyl] 4-propylcyclohexane-1-carboxylate
SMILESCCCC1CCC(C(=O)Oc2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C17H22F2O3/c1-2-3-12-4-6-13(7-5-12)16(20)21-14-8-10-15(11-9-14)22-17(18)19/h8-13,17H,2-7H2,1H3
InChIKeyBIBGLOBYJLLASN-UHFFFAOYSA-N
XLogP4.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(difluoromethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate
CID 3126273
(4-fluorophenyl) 4-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carboxylate
CID 170842223
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
(4-acetyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23335039
[4-(1,2,2,2-tetrafluoroethoxy)phenyl] 4-hexylcyclohexane-1-carboxylate
CID 57060143
(4-fluorophenyl) 4-(4-propylcyclohexanecarbonyl)oxybenzoate
CID 22131611
[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 14765981
[4-(4-propylcyclohexyl)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 70598371
(6-fluoro-3-pyridinyl) 4-propylcyclohexane-1-carboxylate
CID 19765611
[4-(difluoromethoxy)phenyl] 3-(4-butylcyclohexyl)propanoate
CID 67789984
ethane;(4-prop-2-enoyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 142301465

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)phenyl] 4-propylcyclohexane-1-carboxylate?
The IUPAC name of [4-(difluoromethoxy)phenyl] 4-propylcyclohexane-1-carboxylate (CID 19436452) is [4-(difluoromethoxy)phenyl] 4-propylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-(difluoromethoxy)phenyl] 4-propylcyclohexane-1-carboxylate?
The canonical SMILES for [4-(difluoromethoxy)phenyl] 4-propylcyclohexane-1-carboxylate is CCCC1CCC(C(=O)Oc2ccc(OC(F)F)cc2)CC1.
What is the InChIKey of [4-(difluoromethoxy)phenyl] 4-propylcyclohexane-1-carboxylate?
The InChIKey is BIBGLOBYJLLASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2O3/c1-2-3-12-4-6-13(7-5-12)16(20)21-14-8-10-15(11-9-14)22-17(18)19/h8-13,17H,2-7H2,1H3.
What are the key properties of [4-(difluoromethoxy)phenyl] 4-propylcyclohexane-1-carboxylate?
[4-(difluoromethoxy)phenyl] 4-propylcyclohexane-1-carboxylate has a molecular weight of 312.36 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)phenyl] 4-propylcyclohexane-1-carboxylate is sourced from PubChem (CID 19436452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).