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

C8H9ClF3N3O — CID 63833717

IUPAC2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
SMILESFC(F)(F)COCCNc1ccnc(Cl)n1
InChIInChI=1S/C8H9ClF3N3O/c9-7-14-2-1-6(15-7)13-3-4-16-5-8(10,11)12/h1-2H,3-5H2,(H,13,14,15)
InChIKeyXTJKPTVXXJLZAD-UHFFFAOYSA-N
MW255.63 g/mol
LogP2.12
Rot. Bonds5

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

2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine (PubChem CID 63833717) has the molecular formula C8H9ClF3N3O and a molecular weight of 255.63 g/mol. Its IUPAC name is 2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
PubChem CID63833717
Molecular FormulaC8H9ClF3N3O
Molecular Weight255.63 g/mol
Exact Mass255.04
IUPAC Name2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
SMILESFC(F)(F)COCCNc1ccnc(Cl)n1
InChIInChI=1S/C8H9ClF3N3O/c9-7-14-2-1-6(15-7)13-3-4-16-5-8(10,11)12/h1-2H,3-5H2,(H,13,14,15)
InChIKeyXTJKPTVXXJLZAD-UHFFFAOYSA-N
XLogP2.12
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.63
LogP ≤ 52.12
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 2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine (CID 63833717) is 2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine is FC(F)(F)COCCNc1ccnc(Cl)n1.
What is the InChIKey of 2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
The InChIKey is XTJKPTVXXJLZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF3N3O/c9-7-14-2-1-6(15-7)13-3-4-16-5-8(10,11)12/h1-2H,3-5H2,(H,13,14,15).
What are the key properties of 2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine has a molecular weight of 255.63 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 63833717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).