methyl 3-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate

C10H8BrF3O3 — CID 58188392

IUPACmethyl 3-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate
SMILESCOC(=O)c1cc(Br)cc(C(O)C(F)(F)F)c1
InChIInChI=1S/C10H8BrF3O3/c1-17-9(16)6-2-5(3-7(11)4-6)8(15)10(12,13)14/h2-4,8,15H,1H3
InChIKeyWERJNASZZDDLEL-UHFFFAOYSA-N
MW313.07 g/mol
LogP2.83
Rot. Bonds2

About methyl 3-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate

methyl 3-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate (PubChem CID 58188392) has the molecular formula C10H8BrF3O3 and a molecular weight of 313.07 g/mol. Its IUPAC name is methyl 3-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate
PubChem CID58188392
Molecular FormulaC10H8BrF3O3
Molecular Weight313.07 g/mol
Exact Mass311.96
IUPAC Namemethyl 3-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate
SMILESCOC(=O)c1cc(Br)cc(C(O)C(F)(F)F)c1
InChIInChI=1S/C10H8BrF3O3/c1-17-9(16)6-2-5(3-7(11)4-6)8(15)10(12,13)14/h2-4,8,15H,1H3
InChIKeyWERJNASZZDDLEL-UHFFFAOYSA-N
XLogP2.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.07
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-bromo-5-[3-bromo-5-(trifluoromethyl)benzoyl]benzoate
CID 142587698
methyl 3-formylbenzoate;bis(methyl 3-(2,2,2-trifluoro-1-hydroxyethyl)benzoate)
CID 158368038
ethane;methyl 3-bromo-5-methylbenzoate
CID 143959951
methyl 3-bromo-5-(4-fluorophenyl)benzoate
CID 69068418
methyl 3-bromo-5-(dimethylamino)benzoate
CID 130652626
methyl 3-[(1S)-1-amino-2,2,2-trifluoroethyl]benzoate
CID 66511365
(3-bromo-5-methoxycarbonylphenyl)methyl-trifluoroboranuide
CID 171374074
methyl 3-bromo-5-(2-cyanopropan-2-yl)benzoate
CID 68955558
methyl 3-bromo-5-(2-hydroxyphenyl)benzoate
CID 175028755
methyl 3-bromo-5-[chloromethyl(dimethyl)silyl]benzoate
CID 102412519
methyl 3-bromo-5-[methoxy(methyl)carbamoyl]benzoate
CID 86677590
methyl 3-bromo-5-(diethylamino)benzoate
CID 146473095

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate?
The IUPAC name of methyl 3-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate (CID 58188392) is methyl 3-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate.
What is the SMILES notation for methyl 3-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate?
The canonical SMILES for methyl 3-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate is COC(=O)c1cc(Br)cc(C(O)C(F)(F)F)c1.
What is the InChIKey of methyl 3-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate?
The InChIKey is WERJNASZZDDLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O3/c1-17-9(16)6-2-5(3-7(11)4-6)8(15)10(12,13)14/h2-4,8,15H,1H3.
What are the key properties of methyl 3-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate?
methyl 3-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate has a molecular weight of 313.07 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate is sourced from PubChem (CID 58188392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).