methyl 2-bromo-4-(trifluoromethyl)benzoate

C9H6BrF3O2 — CID 46311084

IUPACmethyl 2-bromo-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C9H6BrF3O2/c1-15-8(14)6-3-2-5(4-7(6)10)9(11,12)13/h2-4H,1H3
InChIKeyBKSKYELSIMPUNZ-UHFFFAOYSA-N
MW283.04 g/mol
LogP3.25
Rot. Bonds1

About methyl 2-bromo-4-(trifluoromethyl)benzoate

methyl 2-bromo-4-(trifluoromethyl)benzoate (PubChem CID 46311084) has the molecular formula C9H6BrF3O2 and a molecular weight of 283.04 g/mol. Its IUPAC name is methyl 2-bromo-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-4-(trifluoromethyl)benzoate
PubChem CID46311084
Molecular FormulaC9H6BrF3O2
Molecular Weight283.04 g/mol
Exact Mass281.95
IUPAC Namemethyl 2-bromo-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C9H6BrF3O2/c1-15-8(14)6-3-2-5(4-7(6)10)9(11,12)13/h2-4H,1H3
InChIKeyBKSKYELSIMPUNZ-UHFFFAOYSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.04
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl 4-bromobenzoate
CID 12081
Methyl 2-bromobenzoate
CID 11894
Methyl 3-bromobenzoate
CID 12070
Methyl 4-(bromomethyl)benzoate
CID 256687
Ethyl 3-bromobenzoate
CID 90488
2-Bromo-4-methylbenzoic acid
CID 226292
Methyl 4-(trifluoromethyl)benzoate
CID 520447
Methyl 3,5-Dibromobenzoate
CID 621923
Bromoterephthalic acid
CID 68513
Ethyl 2-bromobenzoate
CID 80186
3-Bromo-4-methylbenzoic acid
CID 82130
Ethyl 4-(trifluoromethyl)benzoate
CID 521827

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-bromo-4-(trifluoromethyl)benzoate (CID 46311084) is methyl 2-bromo-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-bromo-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-bromo-4-(trifluoromethyl)benzoate is COC(=O)c1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of methyl 2-bromo-4-(trifluoromethyl)benzoate?
The InChIKey is BKSKYELSIMPUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3O2/c1-15-8(14)6-3-2-5(4-7(6)10)9(11,12)13/h2-4H,1H3.
What are the key properties of methyl 2-bromo-4-(trifluoromethyl)benzoate?
methyl 2-bromo-4-(trifluoromethyl)benzoate has a molecular weight of 283.04 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 46311084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).