N-[[2-(propoxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrimidin-2-amine

C16H18F3N3O — CID 52679211

IUPACN-[[2-(propoxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCCCOCc1ccccc1CNc1nccc(C(F)(F)F)n1
InChIInChI=1S/C16H18F3N3O/c1-2-9-23-11-13-6-4-3-5-12(13)10-21-15-20-8-7-14(22-15)16(17,18)19/h3-8H,2,9-11H2,1H3,(H,20,21,22)
InChIKeyOSXWENHGKWVGFP-UHFFFAOYSA-N
MW325.33 g/mol
LogP4.03
Rot. Bonds7

About N-[[2-(propoxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrimidin-2-amine

N-[[2-(propoxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 52679211) has the molecular formula C16H18F3N3O and a molecular weight of 325.33 g/mol. Its IUPAC name is N-[[2-(propoxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[2-(propoxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID52679211
Molecular FormulaC16H18F3N3O
Molecular Weight325.33 g/mol
Exact Mass325.14
IUPAC NameN-[[2-(propoxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCCCOCc1ccccc1CNc1nccc(C(F)(F)F)n1
InChIInChI=1S/C16H18F3N3O/c1-2-9-23-11-13-6-4-3-5-12(13)10-21-15-20-8-7-14(22-15)16(17,18)19/h3-8H,2,9-11H2,1H3,(H,20,21,22)
InChIKeyOSXWENHGKWVGFP-UHFFFAOYSA-N
XLogP4.03
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 54.03
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-(propoxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[[2-(propoxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 52679211) is N-[[2-(propoxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[[2-(propoxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[[2-(propoxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrimidin-2-amine is CCCOCc1ccccc1CNc1nccc(C(F)(F)F)n1.
What is the InChIKey of N-[[2-(propoxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is OSXWENHGKWVGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O/c1-2-9-23-11-13-6-4-3-5-12(13)10-21-15-20-8-7-14(22-15)16(17,18)19/h3-8H,2,9-11H2,1H3,(H,20,21,22).
What are the key properties of N-[[2-(propoxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrimidin-2-amine?
N-[[2-(propoxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 325.33 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(propoxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 52679211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).