N-[[2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-yl]methyl]cyclopropanamine

C12H16F3N3O — CID 103150713

IUPACN-[[2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-yl]methyl]cyclopropanamine
SMILESFC(F)(F)COCCc1nccc(CNC2CC2)n1
InChIInChI=1S/C12H16F3N3O/c13-12(14,15)8-19-6-4-11-16-5-3-10(18-11)7-17-9-1-2-9/h3,5,9,17H,1-2,4,6-8H2
InChIKeyBMHOPQALPPXLFU-UHFFFAOYSA-N
MW275.27 g/mol
LogP1.85
Rot. Bonds7

About N-[[2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-yl]methyl]cyclopropanamine

N-[[2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-yl]methyl]cyclopropanamine (PubChem CID 103150713) has the molecular formula C12H16F3N3O and a molecular weight of 275.27 g/mol. Its IUPAC name is N-[[2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-yl]methyl]cyclopropanamine
PubChem CID103150713
Molecular FormulaC12H16F3N3O
Molecular Weight275.27 g/mol
Exact Mass275.12
IUPAC NameN-[[2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-yl]methyl]cyclopropanamine
SMILESFC(F)(F)COCCc1nccc(CNC2CC2)n1
InChIInChI=1S/C12H16F3N3O/c13-12(14,15)8-19-6-4-11-16-5-3-10(18-11)7-17-9-1-2-9/h3,5,9,17H,1-2,4,6-8H2
InChIKeyBMHOPQALPPXLFU-UHFFFAOYSA-N
XLogP1.85
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 51.85
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 N-[[2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-yl]methyl]cyclopropanamine (CID 103150713) is N-[[2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-yl]methyl]cyclopropanamine is FC(F)(F)COCCc1nccc(CNC2CC2)n1.
What is the InChIKey of N-[[2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-yl]methyl]cyclopropanamine?
The InChIKey is BMHOPQALPPXLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O/c13-12(14,15)8-19-6-4-11-16-5-3-10(18-11)7-17-9-1-2-9/h3,5,9,17H,1-2,4,6-8H2.
What are the key properties of N-[[2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-yl]methyl]cyclopropanamine?
N-[[2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-yl]methyl]cyclopropanamine has a molecular weight of 275.27 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-yl]methyl]cyclopropanamine is sourced from PubChem (CID 103150713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).