4,6-dichloro-5-(2-fluorophenyl)-2-(3,3,3-trifluoropropyl)pyrimidine

C13H8Cl2F4N2 — CID 79954711

IUPAC4,6-dichloro-5-(2-fluorophenyl)-2-(3,3,3-trifluoropropyl)pyrimidine
SMILESFc1ccccc1-c1c(Cl)nc(CCC(F)(F)F)nc1Cl
InChIInChI=1S/C13H8Cl2F4N2/c14-11-10(7-3-1-2-4-8(7)16)12(15)21-9(20-11)5-6-13(17,18)19/h1-4H,5-6H2
InChIKeyBEELUAIKPZMTAO-UHFFFAOYSA-N
MW339.12 g/mol
LogP5.08
Rot. Bonds3

About 4,6-dichloro-5-(2-fluorophenyl)-2-(3,3,3-trifluoropropyl)pyrimidine

4,6-dichloro-5-(2-fluorophenyl)-2-(3,3,3-trifluoropropyl)pyrimidine (PubChem CID 79954711) has the molecular formula C13H8Cl2F4N2 and a molecular weight of 339.12 g/mol. Its IUPAC name is 4,6-dichloro-5-(2-fluorophenyl)-2-(3,3,3-trifluoropropyl)pyrimidine.

Molecular Properties

Compound Name4,6-dichloro-5-(2-fluorophenyl)-2-(3,3,3-trifluoropropyl)pyrimidine
PubChem CID79954711
Molecular FormulaC13H8Cl2F4N2
Molecular Weight339.12 g/mol
Exact Mass338.00
IUPAC Name4,6-dichloro-5-(2-fluorophenyl)-2-(3,3,3-trifluoropropyl)pyrimidine
SMILESFc1ccccc1-c1c(Cl)nc(CCC(F)(F)F)nc1Cl
InChIInChI=1S/C13H8Cl2F4N2/c14-11-10(7-3-1-2-4-8(7)16)12(15)21-9(20-11)5-6-13(17,18)19/h1-4H,5-6H2
InChIKeyBEELUAIKPZMTAO-UHFFFAOYSA-N
XLogP5.08
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.12
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-5-(2-fluorophenyl)-2-(3,3,3-trifluoropropyl)pyrimidine?
The IUPAC name of 4,6-dichloro-5-(2-fluorophenyl)-2-(3,3,3-trifluoropropyl)pyrimidine (CID 79954711) is 4,6-dichloro-5-(2-fluorophenyl)-2-(3,3,3-trifluoropropyl)pyrimidine.
What is the SMILES notation for 4,6-dichloro-5-(2-fluorophenyl)-2-(3,3,3-trifluoropropyl)pyrimidine?
The canonical SMILES for 4,6-dichloro-5-(2-fluorophenyl)-2-(3,3,3-trifluoropropyl)pyrimidine is Fc1ccccc1-c1c(Cl)nc(CCC(F)(F)F)nc1Cl.
What is the InChIKey of 4,6-dichloro-5-(2-fluorophenyl)-2-(3,3,3-trifluoropropyl)pyrimidine?
The InChIKey is BEELUAIKPZMTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2F4N2/c14-11-10(7-3-1-2-4-8(7)16)12(15)21-9(20-11)5-6-13(17,18)19/h1-4H,5-6H2.
What are the key properties of 4,6-dichloro-5-(2-fluorophenyl)-2-(3,3,3-trifluoropropyl)pyrimidine?
4,6-dichloro-5-(2-fluorophenyl)-2-(3,3,3-trifluoropropyl)pyrimidine has a molecular weight of 339.12 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-5-(2-fluorophenyl)-2-(3,3,3-trifluoropropyl)pyrimidine is sourced from PubChem (CID 79954711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).