phenyl 4-bromo-6-methoxy-2-methyl-3-(trifluoromethoxy)benzoate

C16H12BrF3O4 — CID 88581877

IUPACphenyl 4-bromo-6-methoxy-2-methyl-3-(trifluoromethoxy)benzoate
SMILESCOc1cc(Br)c(OC(F)(F)F)c(C)c1C(=O)Oc1ccccc1
InChIInChI=1S/C16H12BrF3O4/c1-9-13(15(21)23-10-6-4-3-5-7-10)12(22-2)8-11(17)14(9)24-16(18,19)20/h3-8H,1-2H3
InChIKeyRSYIBOXXRCRYRK-UHFFFAOYSA-N
MW405.17 g/mol
LogP4.88
Rot. Bonds4

About phenyl 4-bromo-6-methoxy-2-methyl-3-(trifluoromethoxy)benzoate

phenyl 4-bromo-6-methoxy-2-methyl-3-(trifluoromethoxy)benzoate (PubChem CID 88581877) has the molecular formula C16H12BrF3O4 and a molecular weight of 405.17 g/mol. Its IUPAC name is phenyl 4-bromo-6-methoxy-2-methyl-3-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namephenyl 4-bromo-6-methoxy-2-methyl-3-(trifluoromethoxy)benzoate
PubChem CID88581877
Molecular FormulaC16H12BrF3O4
Molecular Weight405.17 g/mol
Exact Mass403.99
IUPAC Namephenyl 4-bromo-6-methoxy-2-methyl-3-(trifluoromethoxy)benzoate
SMILESCOc1cc(Br)c(OC(F)(F)F)c(C)c1C(=O)Oc1ccccc1
InChIInChI=1S/C16H12BrF3O4/c1-9-13(15(21)23-10-6-4-3-5-7-10)12(22-2)8-11(17)14(9)24-16(18,19)20/h3-8H,1-2H3
InChIKeyRSYIBOXXRCRYRK-UHFFFAOYSA-N
XLogP4.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.17
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 4-bromo-6-methoxy-2-methyl-3-(trifluoromethoxy)benzoate?
The IUPAC name of phenyl 4-bromo-6-methoxy-2-methyl-3-(trifluoromethoxy)benzoate (CID 88581877) is phenyl 4-bromo-6-methoxy-2-methyl-3-(trifluoromethoxy)benzoate.
What is the SMILES notation for phenyl 4-bromo-6-methoxy-2-methyl-3-(trifluoromethoxy)benzoate?
The canonical SMILES for phenyl 4-bromo-6-methoxy-2-methyl-3-(trifluoromethoxy)benzoate is COc1cc(Br)c(OC(F)(F)F)c(C)c1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 4-bromo-6-methoxy-2-methyl-3-(trifluoromethoxy)benzoate?
The InChIKey is RSYIBOXXRCRYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF3O4/c1-9-13(15(21)23-10-6-4-3-5-7-10)12(22-2)8-11(17)14(9)24-16(18,19)20/h3-8H,1-2H3.
What are the key properties of phenyl 4-bromo-6-methoxy-2-methyl-3-(trifluoromethoxy)benzoate?
phenyl 4-bromo-6-methoxy-2-methyl-3-(trifluoromethoxy)benzoate has a molecular weight of 405.17 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-bromo-6-methoxy-2-methyl-3-(trifluoromethoxy)benzoate is sourced from PubChem (CID 88581877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).