1-pyrimidin-5-yl-3-(2,2,2-trifluoroethoxy)propan-1-amine

C9H12F3N3O — CID 103148087

IUPAC1-pyrimidin-5-yl-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESNC(CCOCC(F)(F)F)c1cncnc1
InChIInChI=1S/C9H12F3N3O/c10-9(11,12)5-16-2-1-8(13)7-3-14-6-15-4-7/h3-4,6,8H,1-2,5,13H2
InChIKeyJWHHYAWBKKTXOH-UHFFFAOYSA-N
MW235.21 g/mol
LogP1.45
Rot. Bonds5

About 1-pyrimidin-5-yl-3-(2,2,2-trifluoroethoxy)propan-1-amine

1-pyrimidin-5-yl-3-(2,2,2-trifluoroethoxy)propan-1-amine (PubChem CID 103148087) has the molecular formula C9H12F3N3O and a molecular weight of 235.21 g/mol. Its IUPAC name is 1-pyrimidin-5-yl-3-(2,2,2-trifluoroethoxy)propan-1-amine.

Molecular Properties

Compound Name1-pyrimidin-5-yl-3-(2,2,2-trifluoroethoxy)propan-1-amine
PubChem CID103148087
Molecular FormulaC9H12F3N3O
Molecular Weight235.21 g/mol
Exact Mass235.09
IUPAC Name1-pyrimidin-5-yl-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESNC(CCOCC(F)(F)F)c1cncnc1
InChIInChI=1S/C9H12F3N3O/c10-9(11,12)5-16-2-1-8(13)7-3-14-6-15-4-7/h3-4,6,8H,1-2,5,13H2
InChIKeyJWHHYAWBKKTXOH-UHFFFAOYSA-N
XLogP1.45
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 51.45
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 1-pyrimidin-5-yl-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The IUPAC name of 1-pyrimidin-5-yl-3-(2,2,2-trifluoroethoxy)propan-1-amine (CID 103148087) is 1-pyrimidin-5-yl-3-(2,2,2-trifluoroethoxy)propan-1-amine.
What is the SMILES notation for 1-pyrimidin-5-yl-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The canonical SMILES for 1-pyrimidin-5-yl-3-(2,2,2-trifluoroethoxy)propan-1-amine is NC(CCOCC(F)(F)F)c1cncnc1.
What is the InChIKey of 1-pyrimidin-5-yl-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The InChIKey is JWHHYAWBKKTXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O/c10-9(11,12)5-16-2-1-8(13)7-3-14-6-15-4-7/h3-4,6,8H,1-2,5,13H2.
What are the key properties of 1-pyrimidin-5-yl-3-(2,2,2-trifluoroethoxy)propan-1-amine?
1-pyrimidin-5-yl-3-(2,2,2-trifluoroethoxy)propan-1-amine has a molecular weight of 235.21 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrimidin-5-yl-3-(2,2,2-trifluoroethoxy)propan-1-amine is sourced from PubChem (CID 103148087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).