5-bromo-2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine

C8H8BrClF3N3O — CID 79073697

IUPAC5-bromo-2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
SMILESFC(F)(F)COCCNc1nc(Cl)ncc1Br
InChIInChI=1S/C8H8BrClF3N3O/c9-5-3-15-7(10)16-6(5)14-1-2-17-4-8(11,12)13/h3H,1-2,4H2,(H,14,15,16)
InChIKeyLEAUBRBLIKHJAS-UHFFFAOYSA-N
MW334.52 g/mol
LogP2.88
Rot. Bonds5

About 5-bromo-2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine

5-bromo-2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine (PubChem CID 79073697) has the molecular formula C8H8BrClF3N3O and a molecular weight of 334.52 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
PubChem CID79073697
Molecular FormulaC8H8BrClF3N3O
Molecular Weight334.52 g/mol
Exact Mass332.95
IUPAC Name5-bromo-2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
SMILESFC(F)(F)COCCNc1nc(Cl)ncc1Br
InChIInChI=1S/C8H8BrClF3N3O/c9-5-3-15-7(10)16-6(5)14-1-2-17-4-8(11,12)13/h3H,1-2,4H2,(H,14,15,16)
InChIKeyLEAUBRBLIKHJAS-UHFFFAOYSA-N
XLogP2.88
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.52
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
The IUPAC name of 5-bromo-2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine (CID 79073697) is 5-bromo-2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
The canonical SMILES for 5-bromo-2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine is FC(F)(F)COCCNc1nc(Cl)ncc1Br.
What is the InChIKey of 5-bromo-2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
The InChIKey is LEAUBRBLIKHJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrClF3N3O/c9-5-3-15-7(10)16-6(5)14-1-2-17-4-8(11,12)13/h3H,1-2,4H2,(H,14,15,16).
What are the key properties of 5-bromo-2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
5-bromo-2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine has a molecular weight of 334.52 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 79073697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).