methyl 3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzoate

C12H12BrF3O3 — CID 102765566

IUPACmethyl 3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzoate
SMILESCOC(=O)c1ccc(COC(C)C(F)(F)F)c(Br)c1
InChIInChI=1S/C12H12BrF3O3/c1-7(12(14,15)16)19-6-9-4-3-8(5-10(9)13)11(17)18-2/h3-5,7H,6H2,1-2H3
InChIKeyNLXWQUULNFSLKD-UHFFFAOYSA-N
MW341.12 g/mol
LogP3.70
Rot. Bonds4

About methyl 3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzoate

methyl 3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzoate (PubChem CID 102765566) has the molecular formula C12H12BrF3O3 and a molecular weight of 341.12 g/mol. Its IUPAC name is methyl 3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzoate
PubChem CID102765566
Molecular FormulaC12H12BrF3O3
Molecular Weight341.12 g/mol
Exact Mass339.99
IUPAC Namemethyl 3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzoate
SMILESCOC(=O)c1ccc(COC(C)C(F)(F)F)c(Br)c1
InChIInChI=1S/C12H12BrF3O3/c1-7(12(14,15)16)19-6-9-4-3-8(5-10(9)13)11(17)18-2/h3-5,7H,6H2,1-2H3
InChIKeyNLXWQUULNFSLKD-UHFFFAOYSA-N
XLogP3.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.12
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-bromo-4-(1-methoxypropan-2-yloxymethyl)benzoate
CID 102765540
methyl 3-bromo-4-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 102765427
2-bromo-4-fluoro-1-(1,1,1-trifluoropropan-2-yloxymethyl)benzene
CID 66276998
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
methyl 3-bromo-4-[(2-hydroxybutylamino)methyl]benzoate
CID 102766879
methyl 3-bromo-4-(phenoxymethyl)benzoate
CID 957497
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]benzoate
CID 102766892
methyl 3-bromo-4-[(2,6-difluorophenoxy)methyl]benzoate
CID 102765577
methyl 3-bromo-4-(2-methylpropylsulfonylmethyl)benzoate
CID 102766352
acetonitrile;methane;methyl 3-bromo-4-(bromomethyl)benzoate;methyl 3-bromo-4-(fluoromethyl)benzoate
CID 159239339
potassium;methyl 4-(acetyloxymethyl)-3-bromobenzoate;methyl 3-bromo-4-(bromomethyl)benzoate;acetate
CID 158473412

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzoate?
The IUPAC name of methyl 3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzoate (CID 102765566) is methyl 3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzoate.
What is the SMILES notation for methyl 3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzoate?
The canonical SMILES for methyl 3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzoate is COC(=O)c1ccc(COC(C)C(F)(F)F)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzoate?
The InChIKey is NLXWQUULNFSLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3O3/c1-7(12(14,15)16)19-6-9-4-3-8(5-10(9)13)11(17)18-2/h3-5,7H,6H2,1-2H3.
What are the key properties of methyl 3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzoate?
methyl 3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzoate has a molecular weight of 341.12 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzoate is sourced from PubChem (CID 102765566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).