trifluoromethyl 2H-pyrimidine-1-carboxylate

C6H5F3N2O2 — CID 162572446

IUPACtrifluoromethyl 2H-pyrimidine-1-carboxylate
SMILESO=C(OC(F)(F)F)N1C=CC=NC1
InChIInChI=1S/C6H5F3N2O2/c7-6(8,9)13-5(12)11-3-1-2-10-4-11/h1-3H,4H2
InChIKeyRIWBJEXNBRUTGC-UHFFFAOYSA-N
MW194.11 g/mol
LogP1.50
Rot. Bonds

About trifluoromethyl 2H-pyrimidine-1-carboxylate

trifluoromethyl 2H-pyrimidine-1-carboxylate (PubChem CID 162572446) has the molecular formula C6H5F3N2O2 and a molecular weight of 194.11 g/mol. Its IUPAC name is trifluoromethyl 2H-pyrimidine-1-carboxylate.

Molecular Properties

Compound Nametrifluoromethyl 2H-pyrimidine-1-carboxylate
PubChem CID162572446
Molecular FormulaC6H5F3N2O2
Molecular Weight194.11 g/mol
Exact Mass194.03
IUPAC Nametrifluoromethyl 2H-pyrimidine-1-carboxylate
SMILESO=C(OC(F)(F)F)N1C=CC=NC1
InChIInChI=1S/C6H5F3N2O2/c7-6(8,9)13-5(12)11-3-1-2-10-4-11/h1-3H,4H2
InChIKeyRIWBJEXNBRUTGC-UHFFFAOYSA-N
XLogP1.50
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.11
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze trifluoromethyl 2H-pyrimidine-1-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

N-pyrimidylcarboxylic acid
CID 21894605
3-Pyrimidinecarboxylic acid methyl ester
CID 70212497
1-(Trifluoromethyl)pyrimidin-2-one
CID 69857732
ethyl 2-(trifluoromethyl)-2H-pyrimidine-1-carboxylate
CID 89439996
1-(Fluoromethyl)pyrimidin-2-one
CID 142862886
2H-pyrimidine-1-carbaldehyde;2,2,2-trifluoroacetic acid
CID 174663638
3-fluoropropyl 2H-pyrimidine-1-carboxylate
CID 174865979
3,3,3-trifluoropropyl 2H-pyrimidine-1-carboxylate;hydrochloride
CID 174866521
2,2-Difluoropyrimidine-1-carboxylic acid;hydrochloride
CID 174866533
1-(2,2,2-Trifluoroethoxymethyl)pyrimidin-2-one
CID 106706310
1-(2,2-Difluoroethyl)pyrimidin-2-one
CID 116618292
1-(Difluoromethyl)pyrimidin-2-one
CID 116618343

Frequently Asked Questions

What is the IUPAC name of trifluoromethyl 2H-pyrimidine-1-carboxylate?
The IUPAC name of trifluoromethyl 2H-pyrimidine-1-carboxylate (CID 162572446) is trifluoromethyl 2H-pyrimidine-1-carboxylate.
What is the SMILES notation for trifluoromethyl 2H-pyrimidine-1-carboxylate?
The canonical SMILES for trifluoromethyl 2H-pyrimidine-1-carboxylate is O=C(OC(F)(F)F)N1C=CC=NC1.
What is the InChIKey of trifluoromethyl 2H-pyrimidine-1-carboxylate?
The InChIKey is RIWBJEXNBRUTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O2/c7-6(8,9)13-5(12)11-3-1-2-10-4-11/h1-3H,4H2.
What are the key properties of trifluoromethyl 2H-pyrimidine-1-carboxylate?
trifluoromethyl 2H-pyrimidine-1-carboxylate has a molecular weight of 194.11 g/mol, XLogP of 1.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl 2H-pyrimidine-1-carboxylate is sourced from PubChem (CID 162572446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).