(4-fluorophenyl) 4-[1-(trifluoromethoxy)propyl]benzoate

C17H14F4O3 — CID 139813519

IUPAC(4-fluorophenyl) 4-[1-(trifluoromethoxy)propyl]benzoate
SMILESCCC(OC(F)(F)F)c1ccc(C(=O)Oc2ccc(F)cc2)cc1
InChIInChI=1S/C17H14F4O3/c1-2-15(24-17(19,20)21)11-3-5-12(6-4-11)16(22)23-14-9-7-13(18)8-10-14/h3-10,15H,2H2,1H3
InChIKeyDXDFDDNCNWHDSX-UHFFFAOYSA-N
MW342.29 g/mol
LogP5.03
Rot. Bonds5

About (4-fluorophenyl) 4-[1-(trifluoromethoxy)propyl]benzoate

(4-fluorophenyl) 4-[1-(trifluoromethoxy)propyl]benzoate (PubChem CID 139813519) has the molecular formula C17H14F4O3 and a molecular weight of 342.29 g/mol. Its IUPAC name is (4-fluorophenyl) 4-[1-(trifluoromethoxy)propyl]benzoate.

Molecular Properties

Compound Name(4-fluorophenyl) 4-[1-(trifluoromethoxy)propyl]benzoate
PubChem CID139813519
Molecular FormulaC17H14F4O3
Molecular Weight342.29 g/mol
Exact Mass342.09
IUPAC Name(4-fluorophenyl) 4-[1-(trifluoromethoxy)propyl]benzoate
SMILESCCC(OC(F)(F)F)c1ccc(C(=O)Oc2ccc(F)cc2)cc1
InChIInChI=1S/C17H14F4O3/c1-2-15(24-17(19,20)21)11-3-5-12(6-4-11)16(22)23-14-9-7-13(18)8-10-14/h3-10,15H,2H2,1H3
InChIKeyDXDFDDNCNWHDSX-UHFFFAOYSA-N
XLogP5.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.29
LogP ≤ 55.03
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-[1-(trifluoromethoxy)ethyl]phenyl] 4-propylbenzoate
CID 139813530
4-(4-fluorobenzoyl)oxybenzoic acid
CID 54854967
[4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate
CID 71322059
(4-fluorophenyl) 4-benzoyloxybenzoate
CID 20782791
[4-(4-fluorobenzoyl)phenyl] 4-tert-butylbenzoate
CID 7931111
(4-fluorophenyl) 4-(4-propylcyclohexanecarbonyl)oxybenzoate
CID 22131611
[4-(4-fluorobenzoyl)phenyl] 4-methylbenzoate
CID 2713488
[4-[4-(4-fluorobenzoyl)oxyphenyl]sulfanylphenyl] 4-fluorobenzoate
CID 2060863
(4-ethylphenyl) 4-propan-2-ylbenzoate
CID 1406527
[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl] 4-octoxybenzoate
CID 102240940
(4-fluorophenyl) 4-[(E)-but-2-enoxy]benzoate
CID 67806793
(4-fluorophenyl) 4-[3-[[3-[4-(4-fluorophenoxy)carbonylphenoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]benzoate
CID 70364236

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 4-[1-(trifluoromethoxy)propyl]benzoate?
The IUPAC name of (4-fluorophenyl) 4-[1-(trifluoromethoxy)propyl]benzoate (CID 139813519) is (4-fluorophenyl) 4-[1-(trifluoromethoxy)propyl]benzoate.
What is the SMILES notation for (4-fluorophenyl) 4-[1-(trifluoromethoxy)propyl]benzoate?
The canonical SMILES for (4-fluorophenyl) 4-[1-(trifluoromethoxy)propyl]benzoate is CCC(OC(F)(F)F)c1ccc(C(=O)Oc2ccc(F)cc2)cc1.
What is the InChIKey of (4-fluorophenyl) 4-[1-(trifluoromethoxy)propyl]benzoate?
The InChIKey is DXDFDDNCNWHDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4O3/c1-2-15(24-17(19,20)21)11-3-5-12(6-4-11)16(22)23-14-9-7-13(18)8-10-14/h3-10,15H,2H2,1H3.
What are the key properties of (4-fluorophenyl) 4-[1-(trifluoromethoxy)propyl]benzoate?
(4-fluorophenyl) 4-[1-(trifluoromethoxy)propyl]benzoate has a molecular weight of 342.29 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 4-[1-(trifluoromethoxy)propyl]benzoate is sourced from PubChem (CID 139813519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).