methyl 2-(2-bromo-3,3,3-trifluoropropoxy)-4-methoxybenzoate

C12H12BrF3O4 — CID 64757113

IUPACmethyl 2-(2-bromo-3,3,3-trifluoropropoxy)-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)cc1OCC(Br)C(F)(F)F
InChIInChI=1S/C12H12BrF3O4/c1-18-7-3-4-8(11(17)19-2)9(5-7)20-6-10(13)12(14,15)16/h3-5,10H,6H2,1-2H3
InChIKeySFXXZLCRIQVYNF-UHFFFAOYSA-N
MW357.12 g/mol
LogP3.19
Rot. Bonds5

About methyl 2-(2-bromo-3,3,3-trifluoropropoxy)-4-methoxybenzoate

methyl 2-(2-bromo-3,3,3-trifluoropropoxy)-4-methoxybenzoate (PubChem CID 64757113) has the molecular formula C12H12BrF3O4 and a molecular weight of 357.12 g/mol. Its IUPAC name is methyl 2-(2-bromo-3,3,3-trifluoropropoxy)-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-(2-bromo-3,3,3-trifluoropropoxy)-4-methoxybenzoate
PubChem CID64757113
Molecular FormulaC12H12BrF3O4
Molecular Weight357.12 g/mol
Exact Mass355.99
IUPAC Namemethyl 2-(2-bromo-3,3,3-trifluoropropoxy)-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)cc1OCC(Br)C(F)(F)F
InChIInChI=1S/C12H12BrF3O4/c1-18-7-3-4-8(11(17)19-2)9(5-7)20-6-10(13)12(14,15)16/h3-5,10H,6H2,1-2H3
InChIKeySFXXZLCRIQVYNF-UHFFFAOYSA-N
XLogP3.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.12
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-2-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid
CID 63899578
methyl 2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzoate
CID 7705076
methyl 2-[tert-butyl(dimethyl)silyl]oxy-4-methoxybenzoate
CID 91737509
methyl 4-methoxy-2-(2-phenoxyethoxy)benzoate
CID 78766507
methyl 2-acetyloxy-4-methoxybenzoate
CID 91721012
methyl 2-propoxy-4-(trifluoromethoxy)benzoate
CID 162583007
methyl 2-[(2-bromo-4,5-dimethoxyphenyl)methoxy]-4-methoxybenzoate
CID 16563809
methyl 2-amino-5-methoxybenzoate
CID 13052275
methyl 2-[2-(2-chlorophenoxy)ethoxy]-4-methoxybenzoate
CID 78766506
methyl 2-[2-(2,6-dimethylphenoxy)ethoxy]-4-methoxybenzoate
CID 52891591
methyl 2-(1-bromo-2-methoxy-2-oxoethyl)-5-methoxybenzoate
CID 86722286
methyl 2-[2-(4-tert-butylanilino)-2-oxoethoxy]-4-methoxybenzoate
CID 7704907

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromo-3,3,3-trifluoropropoxy)-4-methoxybenzoate?
The IUPAC name of methyl 2-(2-bromo-3,3,3-trifluoropropoxy)-4-methoxybenzoate (CID 64757113) is methyl 2-(2-bromo-3,3,3-trifluoropropoxy)-4-methoxybenzoate.
What is the SMILES notation for methyl 2-(2-bromo-3,3,3-trifluoropropoxy)-4-methoxybenzoate?
The canonical SMILES for methyl 2-(2-bromo-3,3,3-trifluoropropoxy)-4-methoxybenzoate is COC(=O)c1ccc(OC)cc1OCC(Br)C(F)(F)F.
What is the InChIKey of methyl 2-(2-bromo-3,3,3-trifluoropropoxy)-4-methoxybenzoate?
The InChIKey is SFXXZLCRIQVYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3O4/c1-18-7-3-4-8(11(17)19-2)9(5-7)20-6-10(13)12(14,15)16/h3-5,10H,6H2,1-2H3.
What are the key properties of methyl 2-(2-bromo-3,3,3-trifluoropropoxy)-4-methoxybenzoate?
methyl 2-(2-bromo-3,3,3-trifluoropropoxy)-4-methoxybenzoate has a molecular weight of 357.12 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromo-3,3,3-trifluoropropoxy)-4-methoxybenzoate is sourced from PubChem (CID 64757113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).