2-tert-butyl-5-(1,1-dichloro-3,3,3-trifluoroprop-1-en-2-yl)pyrimidine

C11H11Cl2F3N2 — CID 14718738

IUPAC2-tert-butyl-5-(1,1-dichloro-3,3,3-trifluoroprop-1-en-2-yl)pyrimidine
SMILESCC(C)(C)c1ncc(C(=C(Cl)Cl)C(F)(F)F)cn1
InChIInChI=1S/C11H11Cl2F3N2/c1-10(2,3)9-17-4-6(5-18-9)7(8(12)13)11(14,15)16/h4-5H,1-3H3
InChIKeyACAXRYKVUHPJFA-UHFFFAOYSA-N
MW299.12 g/mol
LogP4.48
Rot. Bonds1

About 2-tert-butyl-5-(1,1-dichloro-3,3,3-trifluoroprop-1-en-2-yl)pyrimidine

2-tert-butyl-5-(1,1-dichloro-3,3,3-trifluoroprop-1-en-2-yl)pyrimidine (PubChem CID 14718738) has the molecular formula C11H11Cl2F3N2 and a molecular weight of 299.12 g/mol. Its IUPAC name is 2-tert-butyl-5-(1,1-dichloro-3,3,3-trifluoroprop-1-en-2-yl)pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-5-(1,1-dichloro-3,3,3-trifluoroprop-1-en-2-yl)pyrimidine
PubChem CID14718738
Molecular FormulaC11H11Cl2F3N2
Molecular Weight299.12 g/mol
Exact Mass298.03
IUPAC Name2-tert-butyl-5-(1,1-dichloro-3,3,3-trifluoroprop-1-en-2-yl)pyrimidine
SMILESCC(C)(C)c1ncc(C(=C(Cl)Cl)C(F)(F)F)cn1
InChIInChI=1S/C11H11Cl2F3N2/c1-10(2,3)9-17-4-6(5-18-9)7(8(12)13)11(14,15)16/h4-5H,1-3H3
InChIKeyACAXRYKVUHPJFA-UHFFFAOYSA-N
XLogP4.48
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(1,1-dichloro-3,3,3-trifluoroprop-1-en-2-yl)pyrimidine?
The IUPAC name of 2-tert-butyl-5-(1,1-dichloro-3,3,3-trifluoroprop-1-en-2-yl)pyrimidine (CID 14718738) is 2-tert-butyl-5-(1,1-dichloro-3,3,3-trifluoroprop-1-en-2-yl)pyrimidine.
What is the SMILES notation for 2-tert-butyl-5-(1,1-dichloro-3,3,3-trifluoroprop-1-en-2-yl)pyrimidine?
The canonical SMILES for 2-tert-butyl-5-(1,1-dichloro-3,3,3-trifluoroprop-1-en-2-yl)pyrimidine is CC(C)(C)c1ncc(C(=C(Cl)Cl)C(F)(F)F)cn1.
What is the InChIKey of 2-tert-butyl-5-(1,1-dichloro-3,3,3-trifluoroprop-1-en-2-yl)pyrimidine?
The InChIKey is ACAXRYKVUHPJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2F3N2/c1-10(2,3)9-17-4-6(5-18-9)7(8(12)13)11(14,15)16/h4-5H,1-3H3.
What are the key properties of 2-tert-butyl-5-(1,1-dichloro-3,3,3-trifluoroprop-1-en-2-yl)pyrimidine?
2-tert-butyl-5-(1,1-dichloro-3,3,3-trifluoroprop-1-en-2-yl)pyrimidine has a molecular weight of 299.12 g/mol, XLogP of 4.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(1,1-dichloro-3,3,3-trifluoroprop-1-en-2-yl)pyrimidine is sourced from PubChem (CID 14718738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).