3,3,3-trifluoropropyl 2H-pyrimidine-1-carboxylate

C8H9F3N2O2 — CID 174866522

IUPAC3,3,3-trifluoropropyl 2H-pyrimidine-1-carboxylate
SMILESO=C(OCCC(F)(F)F)N1C=CC=NC1
InChIInChI=1S/C8H9F3N2O2/c9-8(10,11)2-5-15-7(14)13-4-1-3-12-6-13/h1,3-4H,2,5-6H2
InChIKeyHZZRMZIFANJMKO-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.93
Rot. Bonds2

About 3,3,3-trifluoropropyl 2H-pyrimidine-1-carboxylate

3,3,3-trifluoropropyl 2H-pyrimidine-1-carboxylate (PubChem CID 174866522) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is 3,3,3-trifluoropropyl 2H-pyrimidine-1-carboxylate.

Molecular Properties

Compound Name3,3,3-trifluoropropyl 2H-pyrimidine-1-carboxylate
PubChem CID174866522
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Name3,3,3-trifluoropropyl 2H-pyrimidine-1-carboxylate
SMILESO=C(OCCC(F)(F)F)N1C=CC=NC1
InChIInChI=1S/C8H9F3N2O2/c9-8(10,11)2-5-15-7(14)13-4-1-3-12-6-13/h1,3-4H,2,5-6H2
InChIKeyHZZRMZIFANJMKO-UHFFFAOYSA-N
XLogP1.93
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoropropyl 2H-pyrimidine-1-carboxylate?
The IUPAC name of 3,3,3-trifluoropropyl 2H-pyrimidine-1-carboxylate (CID 174866522) is 3,3,3-trifluoropropyl 2H-pyrimidine-1-carboxylate.
What is the SMILES notation for 3,3,3-trifluoropropyl 2H-pyrimidine-1-carboxylate?
The canonical SMILES for 3,3,3-trifluoropropyl 2H-pyrimidine-1-carboxylate is O=C(OCCC(F)(F)F)N1C=CC=NC1.
What is the InChIKey of 3,3,3-trifluoropropyl 2H-pyrimidine-1-carboxylate?
The InChIKey is HZZRMZIFANJMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c9-8(10,11)2-5-15-7(14)13-4-1-3-12-6-13/h1,3-4H,2,5-6H2.
What are the key properties of 3,3,3-trifluoropropyl 2H-pyrimidine-1-carboxylate?
3,3,3-trifluoropropyl 2H-pyrimidine-1-carboxylate has a molecular weight of 222.17 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoropropyl 2H-pyrimidine-1-carboxylate is sourced from PubChem (CID 174866522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).