2-chloro-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidine;oxetan-3-ol

C11H12ClF3N2O4 — CID 139534886

IUPAC2-chloro-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidine;oxetan-3-ol
SMILESFC(F)(F)c1cnc(Cl)nc1OC1COC1.OC1COC1
InChIInChI=1S/C8H6ClF3N2O2.C3H6O2/c9-7-13-1-5(8(10,11)12)6(14-7)16-4-2-15-3-4;4-3-1-5-2-3/h1,4H,2-3H2;3-4H,1-2H2
InChIKeyHUIARCLUPCBQFV-UHFFFAOYSA-N
MW328.67 g/mol
LogP1.30
Rot. Bonds2

About 2-chloro-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidine;oxetan-3-ol

2-chloro-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidine;oxetan-3-ol (PubChem CID 139534886) has the molecular formula C11H12ClF3N2O4 and a molecular weight of 328.67 g/mol. Its IUPAC name is 2-chloro-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidine;oxetan-3-ol.

Molecular Properties

Compound Name2-chloro-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidine;oxetan-3-ol
PubChem CID139534886
Molecular FormulaC11H12ClF3N2O4
Molecular Weight328.67 g/mol
Exact Mass328.04
IUPAC Name2-chloro-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidine;oxetan-3-ol
SMILESFC(F)(F)c1cnc(Cl)nc1OC1COC1.OC1COC1
InChIInChI=1S/C8H6ClF3N2O2.C3H6O2/c9-7-13-1-5(8(10,11)12)6(14-7)16-4-2-15-3-4;4-3-1-5-2-3/h1,4H,2-3H2;3-4H,1-2H2
InChIKeyHUIARCLUPCBQFV-UHFFFAOYSA-N
XLogP1.30
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.67
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidine;oxetan-3-ol?
The IUPAC name of 2-chloro-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidine;oxetan-3-ol (CID 139534886) is 2-chloro-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidine;oxetan-3-ol.
What is the SMILES notation for 2-chloro-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidine;oxetan-3-ol?
The canonical SMILES for 2-chloro-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidine;oxetan-3-ol is FC(F)(F)c1cnc(Cl)nc1OC1COC1.OC1COC1.
What is the InChIKey of 2-chloro-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidine;oxetan-3-ol?
The InChIKey is HUIARCLUPCBQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3N2O2.C3H6O2/c9-7-13-1-5(8(10,11)12)6(14-7)16-4-2-15-3-4;4-3-1-5-2-3/h1,4H,2-3H2;3-4H,1-2H2.
What are the key properties of 2-chloro-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidine;oxetan-3-ol?
2-chloro-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidine;oxetan-3-ol has a molecular weight of 328.67 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidine;oxetan-3-ol is sourced from PubChem (CID 139534886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).