methyl 4-bromo-3-methylbenzoate;methyl 3-methyl-4-[2-(trifluoromethyl)phenyl]benzoate

C25H22BrF3O4 — CID 67528802

IUPACmethyl 4-bromo-3-methylbenzoate;methyl 3-methyl-4-[2-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccccc2C(F)(F)F)c(C)c1.COC(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C16H13F3O2.C9H9BrO2/c1-10-9-11(15(20)21-2)7-8-12(10)13-5-3-4-6-14(13)16(17,18)19;1-6-5-7(9(11)12-2)3-4-8(6)10/h3-9H,1-2H3;3-5H,1-2H3
InChIKeyDSKYDVLFUBCDGK-UHFFFAOYSA-N
MW523.35 g/mol
LogP7.01
Rot. Bonds3

About methyl 4-bromo-3-methylbenzoate;methyl 3-methyl-4-[2-(trifluoromethyl)phenyl]benzoate

methyl 4-bromo-3-methylbenzoate;methyl 3-methyl-4-[2-(trifluoromethyl)phenyl]benzoate (PubChem CID 67528802) has the molecular formula C25H22BrF3O4 and a molecular weight of 523.35 g/mol. Its IUPAC name is methyl 4-bromo-3-methylbenzoate;methyl 3-methyl-4-[2-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-3-methylbenzoate;methyl 3-methyl-4-[2-(trifluoromethyl)phenyl]benzoate
PubChem CID67528802
Molecular FormulaC25H22BrF3O4
Molecular Weight523.35 g/mol
Exact Mass522.07
IUPAC Namemethyl 4-bromo-3-methylbenzoate;methyl 3-methyl-4-[2-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccccc2C(F)(F)F)c(C)c1.COC(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C16H13F3O2.C9H9BrO2/c1-10-9-11(15(20)21-2)7-8-12(10)13-5-3-4-6-14(13)16(17,18)19;1-6-5-7(9(11)12-2)3-4-8(6)10/h3-9H,1-2H3;3-5H,1-2H3
InChIKeyDSKYDVLFUBCDGK-UHFFFAOYSA-N
XLogP7.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.35
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-methylbenzoate;methyl 3-methyl-4-[2-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of methyl 4-bromo-3-methylbenzoate;methyl 3-methyl-4-[2-(trifluoromethyl)phenyl]benzoate (CID 67528802) is methyl 4-bromo-3-methylbenzoate;methyl 3-methyl-4-[2-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for methyl 4-bromo-3-methylbenzoate;methyl 3-methyl-4-[2-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for methyl 4-bromo-3-methylbenzoate;methyl 3-methyl-4-[2-(trifluoromethyl)phenyl]benzoate is COC(=O)c1ccc(-c2ccccc2C(F)(F)F)c(C)c1.COC(=O)c1ccc(Br)c(C)c1.
What is the InChIKey of methyl 4-bromo-3-methylbenzoate;methyl 3-methyl-4-[2-(trifluoromethyl)phenyl]benzoate?
The InChIKey is DSKYDVLFUBCDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O2.C9H9BrO2/c1-10-9-11(15(20)21-2)7-8-12(10)13-5-3-4-6-14(13)16(17,18)19;1-6-5-7(9(11)12-2)3-4-8(6)10/h3-9H,1-2H3;3-5H,1-2H3.
What are the key properties of methyl 4-bromo-3-methylbenzoate;methyl 3-methyl-4-[2-(trifluoromethyl)phenyl]benzoate?
methyl 4-bromo-3-methylbenzoate;methyl 3-methyl-4-[2-(trifluoromethyl)phenyl]benzoate has a molecular weight of 523.35 g/mol, XLogP of 7.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-methylbenzoate;methyl 3-methyl-4-[2-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 67528802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).