methyl 3-bromo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzoate

C13H8BrF3N2O3 — CID 36720209

IUPACmethyl 3-bromo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2nccc(C(F)(F)F)n2)c(Br)c1
InChIInChI=1S/C13H8BrF3N2O3/c1-21-11(20)7-2-3-9(8(14)6-7)22-12-18-5-4-10(19-12)13(15,16)17/h2-6H,1H3
InChIKeyAEMZXNMTOSWAOZ-UHFFFAOYSA-N
MW377.12 g/mol
LogP3.84
Rot. Bonds3

About methyl 3-bromo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzoate

methyl 3-bromo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzoate (PubChem CID 36720209) has the molecular formula C13H8BrF3N2O3 and a molecular weight of 377.12 g/mol. Its IUPAC name is methyl 3-bromo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzoate
PubChem CID36720209
Molecular FormulaC13H8BrF3N2O3
Molecular Weight377.12 g/mol
Exact Mass375.97
IUPAC Namemethyl 3-bromo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2nccc(C(F)(F)F)n2)c(Br)c1
InChIInChI=1S/C13H8BrF3N2O3/c1-21-11(20)7-2-3-9(8(14)6-7)22-12-18-5-4-10(19-12)13(15,16)17/h2-6H,1H3
InChIKeyAEMZXNMTOSWAOZ-UHFFFAOYSA-N
XLogP3.84
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.12
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzoate?
The IUPAC name of methyl 3-bromo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzoate (CID 36720209) is methyl 3-bromo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzoate.
What is the SMILES notation for methyl 3-bromo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzoate?
The canonical SMILES for methyl 3-bromo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzoate is COC(=O)c1ccc(Oc2nccc(C(F)(F)F)n2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzoate?
The InChIKey is AEMZXNMTOSWAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF3N2O3/c1-21-11(20)7-2-3-9(8(14)6-7)22-12-18-5-4-10(19-12)13(15,16)17/h2-6H,1H3.
What are the key properties of methyl 3-bromo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzoate?
methyl 3-bromo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzoate has a molecular weight of 377.12 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzoate is sourced from PubChem (CID 36720209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).