4-chloro-2-propan-2-yl-6-[2-(trifluoromethyl)phenoxy]pyrimidine

C14H12ClF3N2O — CID 80944790

IUPAC4-chloro-2-propan-2-yl-6-[2-(trifluoromethyl)phenoxy]pyrimidine
SMILESCC(C)c1nc(Cl)cc(Oc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C14H12ClF3N2O/c1-8(2)13-19-11(15)7-12(20-13)21-10-6-4-3-5-9(10)14(16,17)18/h3-8H,1-2H3
InChIKeyWCGLJUAAFKIIIV-UHFFFAOYSA-N
MW316.71 g/mol
LogP5.06
Rot. Bonds3

About 4-chloro-2-propan-2-yl-6-[2-(trifluoromethyl)phenoxy]pyrimidine

4-chloro-2-propan-2-yl-6-[2-(trifluoromethyl)phenoxy]pyrimidine (PubChem CID 80944790) has the molecular formula C14H12ClF3N2O and a molecular weight of 316.71 g/mol. Its IUPAC name is 4-chloro-2-propan-2-yl-6-[2-(trifluoromethyl)phenoxy]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-propan-2-yl-6-[2-(trifluoromethyl)phenoxy]pyrimidine
PubChem CID80944790
Molecular FormulaC14H12ClF3N2O
Molecular Weight316.71 g/mol
Exact Mass316.06
IUPAC Name4-chloro-2-propan-2-yl-6-[2-(trifluoromethyl)phenoxy]pyrimidine
SMILESCC(C)c1nc(Cl)cc(Oc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C14H12ClF3N2O/c1-8(2)13-19-11(15)7-12(20-13)21-10-6-4-3-5-9(10)14(16,17)18/h3-8H,1-2H3
InChIKeyWCGLJUAAFKIIIV-UHFFFAOYSA-N
XLogP5.06
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.71
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-chloro-2-propan-2-yl-6-[2-(trifluoromethyl)phenoxy]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-2-propan-2-yl-6-[2-(trifluoromethyl)phenoxy]pyrimidine?
The IUPAC name of 4-chloro-2-propan-2-yl-6-[2-(trifluoromethyl)phenoxy]pyrimidine (CID 80944790) is 4-chloro-2-propan-2-yl-6-[2-(trifluoromethyl)phenoxy]pyrimidine.
What is the SMILES notation for 4-chloro-2-propan-2-yl-6-[2-(trifluoromethyl)phenoxy]pyrimidine?
The canonical SMILES for 4-chloro-2-propan-2-yl-6-[2-(trifluoromethyl)phenoxy]pyrimidine is CC(C)c1nc(Cl)cc(Oc2ccccc2C(F)(F)F)n1.
What is the InChIKey of 4-chloro-2-propan-2-yl-6-[2-(trifluoromethyl)phenoxy]pyrimidine?
The InChIKey is WCGLJUAAFKIIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N2O/c1-8(2)13-19-11(15)7-12(20-13)21-10-6-4-3-5-9(10)14(16,17)18/h3-8H,1-2H3.
What are the key properties of 4-chloro-2-propan-2-yl-6-[2-(trifluoromethyl)phenoxy]pyrimidine?
4-chloro-2-propan-2-yl-6-[2-(trifluoromethyl)phenoxy]pyrimidine has a molecular weight of 316.71 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-propan-2-yl-6-[2-(trifluoromethyl)phenoxy]pyrimidine is sourced from PubChem (CID 80944790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).