5-hexyl-2-[4-(trifluoromethoxy)phenyl]pyrimidine

C17H19F3N2O — CID 3126286

IUPAC5-hexyl-2-[4-(trifluoromethoxy)phenyl]pyrimidine
SMILESCCCCCCc1cnc(-c2ccc(OC(F)(F)F)cc2)nc1
InChIInChI=1S/C17H19F3N2O/c1-2-3-4-5-6-13-11-21-16(22-12-13)14-7-9-15(10-8-14)23-17(18,19)20/h7-12H,2-6H2,1H3
InChIKeyPDMHROZSNCANKU-UHFFFAOYSA-N
MW324.35 g/mol
LogP5.16
Rot. Bonds7

About 5-hexyl-2-[4-(trifluoromethoxy)phenyl]pyrimidine

5-hexyl-2-[4-(trifluoromethoxy)phenyl]pyrimidine (PubChem CID 3126286) has the molecular formula C17H19F3N2O and a molecular weight of 324.35 g/mol. Its IUPAC name is 5-hexyl-2-[4-(trifluoromethoxy)phenyl]pyrimidine.

Molecular Properties

Compound Name5-hexyl-2-[4-(trifluoromethoxy)phenyl]pyrimidine
PubChem CID3126286
Molecular FormulaC17H19F3N2O
Molecular Weight324.35 g/mol
Exact Mass324.14
IUPAC Name5-hexyl-2-[4-(trifluoromethoxy)phenyl]pyrimidine
SMILESCCCCCCc1cnc(-c2ccc(OC(F)(F)F)cc2)nc1
InChIInChI=1S/C17H19F3N2O/c1-2-3-4-5-6-13-11-21-16(22-12-13)14-7-9-15(10-8-14)23-17(18,19)20/h7-12H,2-6H2,1H3
InChIKeyPDMHROZSNCANKU-UHFFFAOYSA-N
XLogP5.16
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.35
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-hexyl-2-[4-(trifluoromethoxy)phenyl]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 5-hexyl-2-[4-(trifluoromethoxy)phenyl]pyrimidine?
The IUPAC name of 5-hexyl-2-[4-(trifluoromethoxy)phenyl]pyrimidine (CID 3126286) is 5-hexyl-2-[4-(trifluoromethoxy)phenyl]pyrimidine.
What is the SMILES notation for 5-hexyl-2-[4-(trifluoromethoxy)phenyl]pyrimidine?
The canonical SMILES for 5-hexyl-2-[4-(trifluoromethoxy)phenyl]pyrimidine is CCCCCCc1cnc(-c2ccc(OC(F)(F)F)cc2)nc1.
What is the InChIKey of 5-hexyl-2-[4-(trifluoromethoxy)phenyl]pyrimidine?
The InChIKey is PDMHROZSNCANKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O/c1-2-3-4-5-6-13-11-21-16(22-12-13)14-7-9-15(10-8-14)23-17(18,19)20/h7-12H,2-6H2,1H3.
What are the key properties of 5-hexyl-2-[4-(trifluoromethoxy)phenyl]pyrimidine?
5-hexyl-2-[4-(trifluoromethoxy)phenyl]pyrimidine has a molecular weight of 324.35 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-2-[4-(trifluoromethoxy)phenyl]pyrimidine is sourced from PubChem (CID 3126286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).