2,2,2-trifluoroethyl pyrimidine-4-carboxylate

C7H5F3N2O2 — CID 154065367

IUPAC2,2,2-trifluoroethyl pyrimidine-4-carboxylate
SMILESO=C(OCC(F)(F)F)c1ccncn1
InChIInChI=1S/C7H5F3N2O2/c8-7(9,10)3-14-6(13)5-1-2-11-4-12-5/h1-2,4H,3H2
InChIKeyMQQXRCDMBDLARF-UHFFFAOYSA-N
MW206.12 g/mol
LogP1.20
Rot. Bonds2

About 2,2,2-trifluoroethyl pyrimidine-4-carboxylate

2,2,2-trifluoroethyl pyrimidine-4-carboxylate (PubChem CID 154065367) has the molecular formula C7H5F3N2O2 and a molecular weight of 206.12 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl pyrimidine-4-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl pyrimidine-4-carboxylate
PubChem CID154065367
Molecular FormulaC7H5F3N2O2
Molecular Weight206.12 g/mol
Exact Mass206.03
IUPAC Name2,2,2-trifluoroethyl pyrimidine-4-carboxylate
SMILESO=C(OCC(F)(F)F)c1ccncn1
InChIInChI=1S/C7H5F3N2O2/c8-7(9,10)3-14-6(13)5-1-2-11-4-12-5/h1-2,4H,3H2
InChIKeyMQQXRCDMBDLARF-UHFFFAOYSA-N
XLogP1.20
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.12
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,2,2-trifluoroethyl pyrimidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2,2-trifluoroethyl 5-chloropyridine-2-carboxylate
CID 119056871
N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidine-4-carboxamide
CID 153405710
1,2-thiazol-5-ylmethyl pyrimidine-4-carboxylate
CID 142851216
ethane;pyrimidine-4-carboxamide
CID 167507901
2-methylpropan-2-amine;N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidine-4-carboxamide
CID 162622088
ethyl 2-fluoro-3-oxo-3-pyrimidin-4-ylpropanoate
CID 10059013
N-(2,2-difluorobutyl)pyrimidine-4-carboxamide
CID 90125008
benzoic acid;pyrimidine-4-carboxamide
CID 174949341
2,2,2-trifluoroethyl 2,6-difluorobenzoate
CID 22149750
2,2,2-trifluoroethyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 52942145
2,2,2-trifluoroethyl N-[(1R)-1-pyridin-4-ylethyl]carbamate
CID 81410693
(5-ethyl-3-formylpyrazol-1-yl)methyl pyrimidine-4-carboxylate
CID 91087257

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl pyrimidine-4-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl pyrimidine-4-carboxylate (CID 154065367) is 2,2,2-trifluoroethyl pyrimidine-4-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl pyrimidine-4-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl pyrimidine-4-carboxylate is O=C(OCC(F)(F)F)c1ccncn1.
What is the InChIKey of 2,2,2-trifluoroethyl pyrimidine-4-carboxylate?
The InChIKey is MQQXRCDMBDLARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2O2/c8-7(9,10)3-14-6(13)5-1-2-11-4-12-5/h1-2,4H,3H2.
What are the key properties of 2,2,2-trifluoroethyl pyrimidine-4-carboxylate?
2,2,2-trifluoroethyl pyrimidine-4-carboxylate has a molecular weight of 206.12 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl pyrimidine-4-carboxylate is sourced from PubChem (CID 154065367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).