[4-[1-(trifluoromethoxy)ethyl]phenyl] 4-propylbenzoate

C19H19F3O3 — CID 139813530

IUPAC[4-[1-(trifluoromethoxy)ethyl]phenyl] 4-propylbenzoate
SMILESCCCc1ccc(C(=O)Oc2ccc(C(C)OC(F)(F)F)cc2)cc1
InChIInChI=1S/C19H19F3O3/c1-3-4-14-5-7-16(8-6-14)18(23)24-17-11-9-15(10-12-17)13(2)25-19(20,21)22/h5-13H,3-4H2,1-2H3
InChIKeyZTLLFBHWFRKAOS-UHFFFAOYSA-N
MW352.35 g/mol
LogP5.46
Rot. Bonds6

About [4-[1-(trifluoromethoxy)ethyl]phenyl] 4-propylbenzoate

[4-[1-(trifluoromethoxy)ethyl]phenyl] 4-propylbenzoate (PubChem CID 139813530) has the molecular formula C19H19F3O3 and a molecular weight of 352.35 g/mol. Its IUPAC name is [4-[1-(trifluoromethoxy)ethyl]phenyl] 4-propylbenzoate.

Molecular Properties

Compound Name[4-[1-(trifluoromethoxy)ethyl]phenyl] 4-propylbenzoate
PubChem CID139813530
Molecular FormulaC19H19F3O3
Molecular Weight352.35 g/mol
Exact Mass352.13
IUPAC Name[4-[1-(trifluoromethoxy)ethyl]phenyl] 4-propylbenzoate
SMILESCCCc1ccc(C(=O)Oc2ccc(C(C)OC(F)(F)F)cc2)cc1
InChIInChI=1S/C19H19F3O3/c1-3-4-14-5-7-16(8-6-14)18(23)24-17-11-9-15(10-12-17)13(2)25-19(20,21)22/h5-13H,3-4H2,1-2H3
InChIKeyZTLLFBHWFRKAOS-UHFFFAOYSA-N
XLogP5.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.35
LogP ≤ 55.46
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-(4-propylphenyl)phenyl] 4-propylbenzoate
CID 54214420
(4-butylphenyl) 4-(1-icosoxyethyl)benzoate
CID 56974231
(4-propylphenyl) 4-bromobenzoate
CID 19184745
(4-propylphenyl) 4-(4-heptan-2-ylphenyl)benzoate
CID 22089464
(4-propoxycarbonylphenyl) 4-propylbenzoate
CID 54267228
(4-ethylphenyl) 4-propan-2-ylbenzoate
CID 1406527
(4-fluorophenyl) 4-[1-(trifluoromethoxy)propyl]benzoate
CID 139813519
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
(4-butylphenyl) 4-[4-(1-octadecoxyethyl)phenyl]benzoate
CID 57195388
[4-(2,2-dimethylpropanoyl)phenyl] 4-(4-propylphenyl)benzoate
CID 142331748
(4-ethoxycarbonylphenyl) 4-(4-propylphenyl)benzoate
CID 59917202
(4-pentylphenyl) 4-octan-2-ylbenzoate
CID 158623539

Frequently Asked Questions

What is the IUPAC name of [4-[1-(trifluoromethoxy)ethyl]phenyl] 4-propylbenzoate?
The IUPAC name of [4-[1-(trifluoromethoxy)ethyl]phenyl] 4-propylbenzoate (CID 139813530) is [4-[1-(trifluoromethoxy)ethyl]phenyl] 4-propylbenzoate.
What is the SMILES notation for [4-[1-(trifluoromethoxy)ethyl]phenyl] 4-propylbenzoate?
The canonical SMILES for [4-[1-(trifluoromethoxy)ethyl]phenyl] 4-propylbenzoate is CCCc1ccc(C(=O)Oc2ccc(C(C)OC(F)(F)F)cc2)cc1.
What is the InChIKey of [4-[1-(trifluoromethoxy)ethyl]phenyl] 4-propylbenzoate?
The InChIKey is ZTLLFBHWFRKAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3O3/c1-3-4-14-5-7-16(8-6-14)18(23)24-17-11-9-15(10-12-17)13(2)25-19(20,21)22/h5-13H,3-4H2,1-2H3.
What are the key properties of [4-[1-(trifluoromethoxy)ethyl]phenyl] 4-propylbenzoate?
[4-[1-(trifluoromethoxy)ethyl]phenyl] 4-propylbenzoate has a molecular weight of 352.35 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(trifluoromethoxy)ethyl]phenyl] 4-propylbenzoate is sourced from PubChem (CID 139813530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).