methyl 4-bromo-3-(1,1,2-trifluoroethoxy)benzoate

C10H8BrF3O3 — CID 143575691

IUPACmethyl 4-bromo-3-(1,1,2-trifluoroethoxy)benzoate
SMILESCOC(=O)c1ccc(Br)c(OC(F)(F)CF)c1
InChIInChI=1S/C10H8BrF3O3/c1-16-9(15)6-2-3-7(11)8(4-6)17-10(13,14)5-12/h2-4H,5H2,1H3
InChIKeyHAOQUZUMUNIIOR-UHFFFAOYSA-N
MW313.07 g/mol
LogP3.18
Rot. Bonds4

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

methyl 4-bromo-3-(1,1,2-trifluoroethoxy)benzoate (PubChem CID 143575691) has the molecular formula C10H8BrF3O3 and a molecular weight of 313.07 g/mol. Its IUPAC name is methyl 4-bromo-3-(1,1,2-trifluoroethoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-3-(1,1,2-trifluoroethoxy)benzoate
PubChem CID143575691
Molecular FormulaC10H8BrF3O3
Molecular Weight313.07 g/mol
Exact Mass311.96
IUPAC Namemethyl 4-bromo-3-(1,1,2-trifluoroethoxy)benzoate
SMILESCOC(=O)c1ccc(Br)c(OC(F)(F)CF)c1
InChIInChI=1S/C10H8BrF3O3/c1-16-9(15)6-2-3-7(11)8(4-6)17-10(13,14)5-12/h2-4H,5H2,1H3
InChIKeyHAOQUZUMUNIIOR-UHFFFAOYSA-N
XLogP3.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.07
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-bromo-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 170966297
methyl 4-ethyl-3-(trifluoromethoxy)benzoate
CID 59382476
methyl 4-bromo-3-(methoxymethyl)benzoate
CID 58554220
methyl 4-methoxy-3-(trifluoromethyl)benzoate
CID 19360538
methyl 4-(2-methylpropoxy)-3-(trifluoromethyl)benzoate
CID 169061075
methyl 4-(2-bromo-1,1-difluoroethoxy)benzoate
CID 177342628
methyl 3-bromo-4-(methoxymethoxy)-5-(trifluoromethyl)benzoate
CID 58629737
methyl 4-amino-3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]benzoate
CID 139932775
methyl 4-chloro-3-(2,2,2-trifluoroethoxy)benzoate
CID 90111403
methyl 3-amino-4-(4,4,4-trifluorobutoxy)benzoate
CID 113326564
methyl 4-(2-fluoroethoxy)-3-methoxybenzoate
CID 90061966
methyl 4-bromo-3-(3-hydroxy-2,2-dimethylpropyl)benzoate
CID 67367791

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-(1,1,2-trifluoroethoxy)benzoate?
The IUPAC name of methyl 4-bromo-3-(1,1,2-trifluoroethoxy)benzoate (CID 143575691) is methyl 4-bromo-3-(1,1,2-trifluoroethoxy)benzoate.
What is the SMILES notation for methyl 4-bromo-3-(1,1,2-trifluoroethoxy)benzoate?
The canonical SMILES for methyl 4-bromo-3-(1,1,2-trifluoroethoxy)benzoate is COC(=O)c1ccc(Br)c(OC(F)(F)CF)c1.
What is the InChIKey of methyl 4-bromo-3-(1,1,2-trifluoroethoxy)benzoate?
The InChIKey is HAOQUZUMUNIIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O3/c1-16-9(15)6-2-3-7(11)8(4-6)17-10(13,14)5-12/h2-4H,5H2,1H3.
What are the key properties of methyl 4-bromo-3-(1,1,2-trifluoroethoxy)benzoate?
methyl 4-bromo-3-(1,1,2-trifluoroethoxy)benzoate has a molecular weight of 313.07 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-(1,1,2-trifluoroethoxy)benzoate is sourced from PubChem (CID 143575691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).