4-chloro-5-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidine

C11H14ClF3N2O — CID 82788408

IUPAC4-chloro-5-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidine
SMILESCC(C)c1c(Cl)ncnc1OCCCC(F)(F)F
InChIInChI=1S/C11H14ClF3N2O/c1-7(2)8-9(12)16-6-17-10(8)18-5-3-4-11(13,14)15/h6-7H,3-5H2,1-2H3
InChIKeyGWFABVHJJRWHSD-UHFFFAOYSA-N
MW282.69 g/mol
LogP3.97
Rot. Bonds5

About 4-chloro-5-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidine

4-chloro-5-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidine (PubChem CID 82788408) has the molecular formula C11H14ClF3N2O and a molecular weight of 282.69 g/mol. Its IUPAC name is 4-chloro-5-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidine.

Molecular Properties

Compound Name4-chloro-5-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidine
PubChem CID82788408
Molecular FormulaC11H14ClF3N2O
Molecular Weight282.69 g/mol
Exact Mass282.07
IUPAC Name4-chloro-5-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidine
SMILESCC(C)c1c(Cl)ncnc1OCCCC(F)(F)F
InChIInChI=1S/C11H14ClF3N2O/c1-7(2)8-9(12)16-6-17-10(8)18-5-3-4-11(13,14)15/h6-7H,3-5H2,1-2H3
InChIKeyGWFABVHJJRWHSD-UHFFFAOYSA-N
XLogP3.97
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.69
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-chloro-5-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidine?
The IUPAC name of 4-chloro-5-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidine (CID 82788408) is 4-chloro-5-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidine.
What is the SMILES notation for 4-chloro-5-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidine?
The canonical SMILES for 4-chloro-5-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidine is CC(C)c1c(Cl)ncnc1OCCCC(F)(F)F.
What is the InChIKey of 4-chloro-5-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidine?
The InChIKey is GWFABVHJJRWHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF3N2O/c1-7(2)8-9(12)16-6-17-10(8)18-5-3-4-11(13,14)15/h6-7H,3-5H2,1-2H3.
What are the key properties of 4-chloro-5-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidine?
4-chloro-5-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidine has a molecular weight of 282.69 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidine is sourced from PubChem (CID 82788408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).