2-tert-butyl-4-chloro-6-(2,4,5-trifluorophenyl)pyrimidine

C14H12ClF3N2 — CID 115503244

IUPAC2-tert-butyl-4-chloro-6-(2,4,5-trifluorophenyl)pyrimidine
SMILESCC(C)(C)c1nc(Cl)cc(-c2cc(F)c(F)cc2F)n1
InChIInChI=1S/C14H12ClF3N2/c1-14(2,3)13-19-11(6-12(15)20-13)7-4-9(17)10(18)5-8(7)16/h4-6H,1-3H3
InChIKeyMAEPWZSINYIPCV-UHFFFAOYSA-N
MW300.71 g/mol
LogP4.51
Rot. Bonds1

About 2-tert-butyl-4-chloro-6-(2,4,5-trifluorophenyl)pyrimidine

2-tert-butyl-4-chloro-6-(2,4,5-trifluorophenyl)pyrimidine (PubChem CID 115503244) has the molecular formula C14H12ClF3N2 and a molecular weight of 300.71 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-6-(2,4,5-trifluorophenyl)pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-6-(2,4,5-trifluorophenyl)pyrimidine
PubChem CID115503244
Molecular FormulaC14H12ClF3N2
Molecular Weight300.71 g/mol
Exact Mass300.06
IUPAC Name2-tert-butyl-4-chloro-6-(2,4,5-trifluorophenyl)pyrimidine
SMILESCC(C)(C)c1nc(Cl)cc(-c2cc(F)c(F)cc2F)n1
InChIInChI=1S/C14H12ClF3N2/c1-14(2,3)13-19-11(6-12(15)20-13)7-4-9(17)10(18)5-8(7)16/h4-6H,1-3H3
InChIKeyMAEPWZSINYIPCV-UHFFFAOYSA-N
XLogP4.51
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.71
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-6-(2,4,5-trifluorophenyl)pyrimidine?
The IUPAC name of 2-tert-butyl-4-chloro-6-(2,4,5-trifluorophenyl)pyrimidine (CID 115503244) is 2-tert-butyl-4-chloro-6-(2,4,5-trifluorophenyl)pyrimidine.
What is the SMILES notation for 2-tert-butyl-4-chloro-6-(2,4,5-trifluorophenyl)pyrimidine?
The canonical SMILES for 2-tert-butyl-4-chloro-6-(2,4,5-trifluorophenyl)pyrimidine is CC(C)(C)c1nc(Cl)cc(-c2cc(F)c(F)cc2F)n1.
What is the InChIKey of 2-tert-butyl-4-chloro-6-(2,4,5-trifluorophenyl)pyrimidine?
The InChIKey is MAEPWZSINYIPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N2/c1-14(2,3)13-19-11(6-12(15)20-13)7-4-9(17)10(18)5-8(7)16/h4-6H,1-3H3.
What are the key properties of 2-tert-butyl-4-chloro-6-(2,4,5-trifluorophenyl)pyrimidine?
2-tert-butyl-4-chloro-6-(2,4,5-trifluorophenyl)pyrimidine has a molecular weight of 300.71 g/mol, XLogP of 4.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-6-(2,4,5-trifluorophenyl)pyrimidine is sourced from PubChem (CID 115503244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).