(3-fluorophenyl) 2,4,5-trifluoro-3-methoxybenzoate

C14H8F4O3 — CID 91730374

IUPAC(3-fluorophenyl) 2,4,5-trifluoro-3-methoxybenzoate
SMILESCOc1c(F)c(F)cc(C(=O)Oc2cccc(F)c2)c1F
InChIInChI=1S/C14H8F4O3/c1-20-13-11(17)9(6-10(16)12(13)18)14(19)21-8-4-2-3-7(15)5-8/h2-6H,1H3
InChIKeyRXWACRPLZLVBPU-UHFFFAOYSA-N
MW300.21 g/mol
LogP3.47
Rot. Bonds3

About (3-fluorophenyl) 2,4,5-trifluoro-3-methoxybenzoate

(3-fluorophenyl) 2,4,5-trifluoro-3-methoxybenzoate (PubChem CID 91730374) has the molecular formula C14H8F4O3 and a molecular weight of 300.21 g/mol. Its IUPAC name is (3-fluorophenyl) 2,4,5-trifluoro-3-methoxybenzoate.

Molecular Properties

Compound Name(3-fluorophenyl) 2,4,5-trifluoro-3-methoxybenzoate
PubChem CID91730374
Molecular FormulaC14H8F4O3
Molecular Weight300.21 g/mol
Exact Mass300.04
IUPAC Name(3-fluorophenyl) 2,4,5-trifluoro-3-methoxybenzoate
SMILESCOc1c(F)c(F)cc(C(=O)Oc2cccc(F)c2)c1F
InChIInChI=1S/C14H8F4O3/c1-20-13-11(17)9(6-10(16)12(13)18)14(19)21-8-4-2-3-7(15)5-8/h2-6H,1H3
InChIKeyRXWACRPLZLVBPU-UHFFFAOYSA-N
XLogP3.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.21
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-Phenoxybenzoic acid
CID 19539
3-Phenoxybenzaldehyde
CID 38284
Eugenyl benzoate
CID 62362
Phenyl benzoate
CID 7169
3-Methoxybenzoic Acid
CID 11461
4-Fluoro-3-phenoxybenzoic acid
CID 157032
p-Cresol benzoate
CID 11962
3-Tolyl phenylacetate
CID 67146
Ethanone, 1-(3-phenoxyphenyl)-
CID 36249
3-Ethoxybenzoic acid
CID 12126
2-Methoxyphenyl benzoate
CID 68272
p-Hydroxyphenyl benzoate
CID 75549

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl) 2,4,5-trifluoro-3-methoxybenzoate?
The IUPAC name of (3-fluorophenyl) 2,4,5-trifluoro-3-methoxybenzoate (CID 91730374) is (3-fluorophenyl) 2,4,5-trifluoro-3-methoxybenzoate.
What is the SMILES notation for (3-fluorophenyl) 2,4,5-trifluoro-3-methoxybenzoate?
The canonical SMILES for (3-fluorophenyl) 2,4,5-trifluoro-3-methoxybenzoate is COc1c(F)c(F)cc(C(=O)Oc2cccc(F)c2)c1F.
What is the InChIKey of (3-fluorophenyl) 2,4,5-trifluoro-3-methoxybenzoate?
The InChIKey is RXWACRPLZLVBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F4O3/c1-20-13-11(17)9(6-10(16)12(13)18)14(19)21-8-4-2-3-7(15)5-8/h2-6H,1H3.
What are the key properties of (3-fluorophenyl) 2,4,5-trifluoro-3-methoxybenzoate?
(3-fluorophenyl) 2,4,5-trifluoro-3-methoxybenzoate has a molecular weight of 300.21 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl) 2,4,5-trifluoro-3-methoxybenzoate is sourced from PubChem (CID 91730374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).