6-(2-bromoethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid

C8H6BrF3N2O2 — CID 174674098

IUPAC6-(2-bromoethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(CCBr)nc(C(F)(F)F)n1
InChIInChI=1S/C8H6BrF3N2O2/c9-2-1-4-3-5(6(15)16)14-7(13-4)8(10,11)12/h3H,1-2H2,(H,15,16)
InChIKeyRMELAEXIEQFBQY-UHFFFAOYSA-N
MW299.05 g/mol
LogP2.13
Rot. Bonds3

About 6-(2-bromoethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid

6-(2-bromoethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid (PubChem CID 174674098) has the molecular formula C8H6BrF3N2O2 and a molecular weight of 299.05 g/mol. Its IUPAC name is 6-(2-bromoethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-(2-bromoethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid
PubChem CID174674098
Molecular FormulaC8H6BrF3N2O2
Molecular Weight299.05 g/mol
Exact Mass297.96
IUPAC Name6-(2-bromoethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(CCBr)nc(C(F)(F)F)n1
InChIInChI=1S/C8H6BrF3N2O2/c9-2-1-4-3-5(6(15)16)14-7(13-4)8(10,11)12/h3H,1-2H2,(H,15,16)
InChIKeyRMELAEXIEQFBQY-UHFFFAOYSA-N
XLogP2.13
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.05
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-(trifluoromethyl)pyrimidine-4-carboxylic acid
CID 56956170
6-[6-carboxy-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid
CID 102113105
6-(trifluoromethyl)pyridine-2,4-dicarboxylic acid
CID 130114973
6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-carboxylic acid
CID 165463939
2-bromo-1-[2-(trifluoromethyl)pyrimidin-4-yl]ethanone
CID 90100058
[6-[[2-methoxyethyl(methyl)amino]methyl]-2-(trifluoromethyl)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 150580033
7-piperidin-1-yl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 115055049
2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 105490436
2,6-diethylpyrimidine-4-carboxylic acid
CID 83816909
6-(diethylamino)-4-(trifluoromethyl)pyridine-2-carboxylic acid
CID 67453556
2-(methoxymethyl)-6-(trifluoromethyl)pyrimidine-4-carboxylic acid
CID 83824405
2-cyclopropyl-6-propylpyrimidine-4-carboxylic acid
CID 121206900

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromoethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 6-(2-bromoethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid (CID 174674098) is 6-(2-bromoethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-(2-bromoethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-(2-bromoethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid is O=C(O)c1cc(CCBr)nc(C(F)(F)F)n1.
What is the InChIKey of 6-(2-bromoethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid?
The InChIKey is RMELAEXIEQFBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3N2O2/c9-2-1-4-3-5(6(15)16)14-7(13-4)8(10,11)12/h3H,1-2H2,(H,15,16).
What are the key properties of 6-(2-bromoethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid?
6-(2-bromoethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid has a molecular weight of 299.05 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromoethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 174674098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).