2-(3,3,3-trifluoropropoxy)pyrimidine-4-carboximidamide

C8H9F3N4O — CID 107551218

IUPAC2-(3,3,3-trifluoropropoxy)pyrimidine-4-carboximidamide
SMILES[H]/N=C(\N)c1ccnc(OCCC(F)(F)F)n1
InChIInChI=1S/C8H9F3N4O/c9-8(10,11)2-4-16-7-14-3-1-5(15-7)6(12)13/h1,3H,2,4H2,(H3,12,13)
InChIKeyWRQBZNCWNGQDHK-UHFFFAOYSA-N
MW234.18 g/mol
LogP1.09
Rot. Bonds4

About 2-(3,3,3-trifluoropropoxy)pyrimidine-4-carboximidamide

2-(3,3,3-trifluoropropoxy)pyrimidine-4-carboximidamide (PubChem CID 107551218) has the molecular formula C8H9F3N4O and a molecular weight of 234.18 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropoxy)pyrimidine-4-carboximidamide.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropoxy)pyrimidine-4-carboximidamide
PubChem CID107551218
Molecular FormulaC8H9F3N4O
Molecular Weight234.18 g/mol
Exact Mass234.07
IUPAC Name2-(3,3,3-trifluoropropoxy)pyrimidine-4-carboximidamide
SMILES[H]/N=C(\N)c1ccnc(OCCC(F)(F)F)n1
InChIInChI=1S/C8H9F3N4O/c9-8(10,11)2-4-16-7-14-3-1-5(15-7)6(12)13/h1,3H,2,4H2,(H3,12,13)
InChIKeyWRQBZNCWNGQDHK-UHFFFAOYSA-N
XLogP1.09
TPSA84.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trifluoropropoxy)pyrimidine-4-carboximidamide?
The IUPAC name of 2-(3,3,3-trifluoropropoxy)pyrimidine-4-carboximidamide (CID 107551218) is 2-(3,3,3-trifluoropropoxy)pyrimidine-4-carboximidamide.
What is the SMILES notation for 2-(3,3,3-trifluoropropoxy)pyrimidine-4-carboximidamide?
The canonical SMILES for 2-(3,3,3-trifluoropropoxy)pyrimidine-4-carboximidamide is [H]/N=C(\N)c1ccnc(OCCC(F)(F)F)n1.
What is the InChIKey of 2-(3,3,3-trifluoropropoxy)pyrimidine-4-carboximidamide?
The InChIKey is WRQBZNCWNGQDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4O/c9-8(10,11)2-4-16-7-14-3-1-5(15-7)6(12)13/h1,3H,2,4H2,(H3,12,13).
What are the key properties of 2-(3,3,3-trifluoropropoxy)pyrimidine-4-carboximidamide?
2-(3,3,3-trifluoropropoxy)pyrimidine-4-carboximidamide has a molecular weight of 234.18 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoropropoxy)pyrimidine-4-carboximidamide is sourced from PubChem (CID 107551218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).