2-(2,2,2-trifluoroethoxymethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

C9H6F6N2O3 — CID 103476098

IUPAC2-(2,2,2-trifluoroethoxymethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(COCC(F)(F)F)nc1C(F)(F)F
InChIInChI=1S/C9H6F6N2O3/c10-8(11,12)3-20-2-5-16-1-4(7(18)19)6(17-5)9(13,14)15/h1H,2-3H2,(H,18,19)
InChIKeyDTGRZYPFKOAFEZ-UHFFFAOYSA-N
MW304.15 g/mol
LogP2.27
Rot. Bonds4

About 2-(2,2,2-trifluoroethoxymethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

2-(2,2,2-trifluoroethoxymethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (PubChem CID 103476098) has the molecular formula C9H6F6N2O3 and a molecular weight of 304.15 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethoxymethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethoxymethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
PubChem CID103476098
Molecular FormulaC9H6F6N2O3
Molecular Weight304.15 g/mol
Exact Mass304.03
IUPAC Name2-(2,2,2-trifluoroethoxymethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(COCC(F)(F)F)nc1C(F)(F)F
InChIInChI=1S/C9H6F6N2O3/c10-8(11,12)3-20-2-5-16-1-4(7(18)19)6(17-5)9(13,14)15/h1H,2-3H2,(H,18,19)
InChIKeyDTGRZYPFKOAFEZ-UHFFFAOYSA-N
XLogP2.27
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.15
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-amino-4-(trifluoromethyl)-5-pyrimidinecarboxylate
CID 2737153
Methyl 2-morpholin-4-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808130
2-Amino-4-methylpyrimidine-5-carboxylic acid
CID 3156772
Ethyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2780355
2-Amino-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 3754696
4-Methyl-5-pyrimidinecarboxylic acid
CID 14922219
2-Cyclopropyl-4-methylpyrimidine-5-carboxylic acid
CID 22308493
2-(Dimethylamino)-4-methylpyrimidine-5-carboxylic acid
CID 826981
4-(trifluoromethyl)pyrimidine-5-carboxylic Acid
CID 11608075
Ethyl 4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 22744070
Ethyl 2,4-dimethylpyrimidine-5-carboxylate
CID 295888
2,4-Dimethylpyrimidine-5-carboxylic acid
CID 6487595

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethoxymethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(2,2,2-trifluoroethoxymethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (CID 103476098) is 2-(2,2,2-trifluoroethoxymethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(2,2,2-trifluoroethoxymethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(2,2,2-trifluoroethoxymethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is O=C(O)c1cnc(COCC(F)(F)F)nc1C(F)(F)F.
What is the InChIKey of 2-(2,2,2-trifluoroethoxymethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The InChIKey is DTGRZYPFKOAFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F6N2O3/c10-8(11,12)3-20-2-5-16-1-4(7(18)19)6(17-5)9(13,14)15/h1H,2-3H2,(H,18,19).
What are the key properties of 2-(2,2,2-trifluoroethoxymethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
2-(2,2,2-trifluoroethoxymethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid has a molecular weight of 304.15 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethoxymethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 103476098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).