4-chloro-5-(4,4,4-trifluorobutyl)pyrimidine

C8H8ClF3N2 — CID 142493168

IUPAC4-chloro-5-(4,4,4-trifluorobutyl)pyrimidine
SMILESFC(F)(F)CCCc1cncnc1Cl
InChIInChI=1S/C8H8ClF3N2/c9-7-6(4-13-5-14-7)2-1-3-8(10,11)12/h4-5H,1-3H2
InChIKeyNVWQTOYYDXFLIU-UHFFFAOYSA-N
MW224.61 g/mol
LogP3.02
Rot. Bonds3

About 4-chloro-5-(4,4,4-trifluorobutyl)pyrimidine

4-chloro-5-(4,4,4-trifluorobutyl)pyrimidine (PubChem CID 142493168) has the molecular formula C8H8ClF3N2 and a molecular weight of 224.61 g/mol. Its IUPAC name is 4-chloro-5-(4,4,4-trifluorobutyl)pyrimidine.

Molecular Properties

Compound Name4-chloro-5-(4,4,4-trifluorobutyl)pyrimidine
PubChem CID142493168
Molecular FormulaC8H8ClF3N2
Molecular Weight224.61 g/mol
Exact Mass224.03
IUPAC Name4-chloro-5-(4,4,4-trifluorobutyl)pyrimidine
SMILESFC(F)(F)CCCc1cncnc1Cl
InChIInChI=1S/C8H8ClF3N2/c9-7-6(4-13-5-14-7)2-1-3-8(10,11)12/h4-5H,1-3H2
InChIKeyNVWQTOYYDXFLIU-UHFFFAOYSA-N
XLogP3.02
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.61
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(4,4,4-trifluorobutyl)pyrimidine?
The IUPAC name of 4-chloro-5-(4,4,4-trifluorobutyl)pyrimidine (CID 142493168) is 4-chloro-5-(4,4,4-trifluorobutyl)pyrimidine.
What is the SMILES notation for 4-chloro-5-(4,4,4-trifluorobutyl)pyrimidine?
The canonical SMILES for 4-chloro-5-(4,4,4-trifluorobutyl)pyrimidine is FC(F)(F)CCCc1cncnc1Cl.
What is the InChIKey of 4-chloro-5-(4,4,4-trifluorobutyl)pyrimidine?
The InChIKey is NVWQTOYYDXFLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF3N2/c9-7-6(4-13-5-14-7)2-1-3-8(10,11)12/h4-5H,1-3H2.
What are the key properties of 4-chloro-5-(4,4,4-trifluorobutyl)pyrimidine?
4-chloro-5-(4,4,4-trifluorobutyl)pyrimidine has a molecular weight of 224.61 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(4,4,4-trifluorobutyl)pyrimidine is sourced from PubChem (CID 142493168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).