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

C8H9BrF3N3O — CID 66341935

IUPAC5-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
SMILESFC(F)(F)COCCNc1ncncc1Br
InChIInChI=1S/C8H9BrF3N3O/c9-6-3-13-5-15-7(6)14-1-2-16-4-8(10,11)12/h3,5H,1-2,4H2,(H,13,14,15)
InChIKeyVWGSLTWSXCKBKF-UHFFFAOYSA-N
MW300.08 g/mol
LogP2.23
Rot. Bonds5

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

5-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine (PubChem CID 66341935) has the molecular formula C8H9BrF3N3O and a molecular weight of 300.08 g/mol. Its IUPAC name is 5-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
PubChem CID66341935
Molecular FormulaC8H9BrF3N3O
Molecular Weight300.08 g/mol
Exact Mass298.99
IUPAC Name5-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
SMILESFC(F)(F)COCCNc1ncncc1Br
InChIInChI=1S/C8H9BrF3N3O/c9-6-3-13-5-15-7(6)14-1-2-16-4-8(10,11)12/h3,5H,1-2,4H2,(H,13,14,15)
InChIKeyVWGSLTWSXCKBKF-UHFFFAOYSA-N
XLogP2.23
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.08
LogP ≤ 52.23
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-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
The IUPAC name of 5-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine (CID 66341935) is 5-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
The canonical SMILES for 5-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine is FC(F)(F)COCCNc1ncncc1Br.
What is the InChIKey of 5-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
The InChIKey is VWGSLTWSXCKBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF3N3O/c9-6-3-13-5-15-7(6)14-1-2-16-4-8(10,11)12/h3,5H,1-2,4H2,(H,13,14,15).
What are the key properties of 5-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
5-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine has a molecular weight of 300.08 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 66341935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).