5-bromo-4-tert-butyl-6-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine

C12H14BrClF4N2O — CID 103473573

IUPAC5-bromo-4-tert-butyl-6-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine
SMILESCC(C)(C)c1nc(COCC(F)(F)C(F)F)nc(Cl)c1Br
InChIInChI=1S/C12H14BrClF4N2O/c1-11(2,3)8-7(13)9(14)20-6(19-8)4-21-5-12(17,18)10(15)16/h10H,4-5H2,1-3H3
InChIKeyRNUZGXCHMRFVCI-UHFFFAOYSA-N
MW393.61 g/mol
LogP4.61
Rot. Bonds5

About 5-bromo-4-tert-butyl-6-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine

5-bromo-4-tert-butyl-6-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine (PubChem CID 103473573) has the molecular formula C12H14BrClF4N2O and a molecular weight of 393.61 g/mol. Its IUPAC name is 5-bromo-4-tert-butyl-6-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine.

Molecular Properties

Compound Name5-bromo-4-tert-butyl-6-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine
PubChem CID103473573
Molecular FormulaC12H14BrClF4N2O
Molecular Weight393.61 g/mol
Exact Mass391.99
IUPAC Name5-bromo-4-tert-butyl-6-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine
SMILESCC(C)(C)c1nc(COCC(F)(F)C(F)F)nc(Cl)c1Br
InChIInChI=1S/C12H14BrClF4N2O/c1-11(2,3)8-7(13)9(14)20-6(19-8)4-21-5-12(17,18)10(15)16/h10H,4-5H2,1-3H3
InChIKeyRNUZGXCHMRFVCI-UHFFFAOYSA-N
XLogP4.61
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.61
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-tert-butyl-6-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine?
The IUPAC name of 5-bromo-4-tert-butyl-6-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine (CID 103473573) is 5-bromo-4-tert-butyl-6-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine.
What is the SMILES notation for 5-bromo-4-tert-butyl-6-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine?
The canonical SMILES for 5-bromo-4-tert-butyl-6-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine is CC(C)(C)c1nc(COCC(F)(F)C(F)F)nc(Cl)c1Br.
What is the InChIKey of 5-bromo-4-tert-butyl-6-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine?
The InChIKey is RNUZGXCHMRFVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClF4N2O/c1-11(2,3)8-7(13)9(14)20-6(19-8)4-21-5-12(17,18)10(15)16/h10H,4-5H2,1-3H3.
What are the key properties of 5-bromo-4-tert-butyl-6-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine?
5-bromo-4-tert-butyl-6-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine has a molecular weight of 393.61 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-tert-butyl-6-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine is sourced from PubChem (CID 103473573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).