2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4-carboxylic acid

C9H9F3N2O3 — CID 103150761

IUPAC2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(CCOCC(F)(F)F)n1
InChIInChI=1S/C9H9F3N2O3/c10-9(11,12)5-17-4-2-7-13-3-1-6(14-7)8(15)16/h1,3H,2,4-5H2,(H,15,16)
InChIKeyPSSPDKBDWOMYLN-UHFFFAOYSA-N
MW250.18 g/mol
LogP1.30
Rot. Bonds5

About 2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4-carboxylic acid

2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4-carboxylic acid (PubChem CID 103150761) has the molecular formula C9H9F3N2O3 and a molecular weight of 250.18 g/mol. Its IUPAC name is 2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4-carboxylic acid
PubChem CID103150761
Molecular FormulaC9H9F3N2O3
Molecular Weight250.18 g/mol
Exact Mass250.06
IUPAC Name2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(CCOCC(F)(F)F)n1
InChIInChI=1S/C9H9F3N2O3/c10-9(11,12)5-17-4-2-7-13-3-1-6(14-7)8(15)16/h1,3H,2,4-5H2,(H,15,16)
InChIKeyPSSPDKBDWOMYLN-UHFFFAOYSA-N
XLogP1.30
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-4-carboxylic acid
CID 107553989
2-(hydroxymethyl)pyrimidine-4-carboxylic acid
CID 105430018
4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylic acid
CID 103150193
4-[3-(2,2,2-trifluoroethoxy)propanoylamino]pyridine-2-carboxylic acid
CID 63650013
6-(2,2,2-trifluoroethoxymethyl)pyridine-2-carboxylic acid
CID 106903249
5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridine-2-carboxylic acid
CID 115490932
methyl 4-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylate
CID 114213751
2-(2-methylpropyl)pyrimidine-4-carboxylic acid
CID 62749024
2-(2,2-difluoroethoxy)pyrimidine-4-carboxylic acid
CID 107555001
2-(2-methoxyethoxy)pyrimidine-4-carboxylic acid
CID 107554746
1-pyrimidin-2-yl-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 115002899
2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146593

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4-carboxylic acid (CID 103150761) is 2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4-carboxylic acid is O=C(O)c1ccnc(CCOCC(F)(F)F)n1.
What is the InChIKey of 2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4-carboxylic acid?
The InChIKey is PSSPDKBDWOMYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3/c10-9(11,12)5-17-4-2-7-13-3-1-6(14-7)8(15)16/h1,3H,2,4-5H2,(H,15,16).
What are the key properties of 2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4-carboxylic acid?
2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4-carboxylic acid has a molecular weight of 250.18 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 103150761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).