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

C15H11F3O3 — CID 91730444

IUPAC(3-methylphenyl) 2,4,5-trifluoro-3-methoxybenzoate
SMILESCOc1c(F)c(F)cc(C(=O)Oc2cccc(C)c2)c1F
InChIInChI=1S/C15H11F3O3/c1-8-4-3-5-9(6-8)21-15(19)10-7-11(16)13(18)14(20-2)12(10)17/h3-7H,1-2H3
InChIKeyCMTRCIXUUHEUFD-UHFFFAOYSA-N
MW296.24 g/mol
LogP3.64
Rot. Bonds3

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

(3-methylphenyl) 2,4,5-trifluoro-3-methoxybenzoate (PubChem CID 91730444) has the molecular formula C15H11F3O3 and a molecular weight of 296.24 g/mol. Its IUPAC name is (3-methylphenyl) 2,4,5-trifluoro-3-methoxybenzoate.

Molecular Properties

Compound Name(3-methylphenyl) 2,4,5-trifluoro-3-methoxybenzoate
PubChem CID91730444
Molecular FormulaC15H11F3O3
Molecular Weight296.24 g/mol
Exact Mass296.07
IUPAC Name(3-methylphenyl) 2,4,5-trifluoro-3-methoxybenzoate
SMILESCOc1c(F)c(F)cc(C(=O)Oc2cccc(C)c2)c1F
InChIInChI=1S/C15H11F3O3/c1-8-4-3-5-9(6-8)21-15(19)10-7-11(16)13(18)14(20-2)12(10)17/h3-7H,1-2H3
InChIKeyCMTRCIXUUHEUFD-UHFFFAOYSA-N
XLogP3.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.24
LogP ≤ 53.64
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

[(E)-2-(2,4,5-trifluoro-3-methoxybenzoyl)oxyethenyl] 2,4,5-trifluoro-3-methoxybenzoate
CID 153252588
triphenylstannyl 2,4,5-trifluoro-3-methoxybenzoate
CID 71425248
2,4,5-trifluoro-3-methoxybenzoyl chloride
CID 2775281
(3-methylphenyl) 2-benzoylbenzoate
CID 102060854
(3-methylphenyl) 2-[(2,3,4-trifluorobenzoyl)amino]acetate
CID 110670433
(3-methylphenyl) 2,5-bis(trifluoromethyl)benzoate
CID 91737832
(3,5-dimethylphenyl) 2-fluorobenzoate
CID 532442
(2,4-dichloro-6-formylphenyl) 2,4,5-trifluoro-3-methoxybenzoate
CID 91730376
(2,3-difluorophenyl)-(3,4,5-trifluoro-2-methoxyphenyl)methanone
CID 57049068
(3-methylphenyl) 4-(2-methoxyethoxy)benzoate
CID 17178146
(3-methylphenyl) 2-amino-1-methylpyrrole-3-carboxylate
CID 117213642
(3-methylphenyl) 3-aminopropanoate
CID 82111471

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 2,4,5-trifluoro-3-methoxybenzoate?
The IUPAC name of (3-methylphenyl) 2,4,5-trifluoro-3-methoxybenzoate (CID 91730444) is (3-methylphenyl) 2,4,5-trifluoro-3-methoxybenzoate.
What is the SMILES notation for (3-methylphenyl) 2,4,5-trifluoro-3-methoxybenzoate?
The canonical SMILES for (3-methylphenyl) 2,4,5-trifluoro-3-methoxybenzoate is COc1c(F)c(F)cc(C(=O)Oc2cccc(C)c2)c1F.
What is the InChIKey of (3-methylphenyl) 2,4,5-trifluoro-3-methoxybenzoate?
The InChIKey is CMTRCIXUUHEUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O3/c1-8-4-3-5-9(6-8)21-15(19)10-7-11(16)13(18)14(20-2)12(10)17/h3-7H,1-2H3.
What are the key properties of (3-methylphenyl) 2,4,5-trifluoro-3-methoxybenzoate?
(3-methylphenyl) 2,4,5-trifluoro-3-methoxybenzoate has a molecular weight of 296.24 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 2,4,5-trifluoro-3-methoxybenzoate is sourced from PubChem (CID 91730444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).