2-(4,4,4-trifluorobutoxy)pyrimidine-4-carboximidamide

C9H11F3N4O — CID 107551212

IUPAC2-(4,4,4-trifluorobutoxy)pyrimidine-4-carboximidamide
SMILES[H]/N=C(\N)c1ccnc(OCCCC(F)(F)F)n1
InChIInChI=1S/C9H11F3N4O/c10-9(11,12)3-1-5-17-8-15-4-2-6(16-8)7(13)14/h2,4H,1,3,5H2,(H3,13,14)
InChIKeyVMELZJNDPIWZFT-UHFFFAOYSA-N
MW248.21 g/mol
LogP1.48
Rot. Bonds5

About 2-(4,4,4-trifluorobutoxy)pyrimidine-4-carboximidamide

2-(4,4,4-trifluorobutoxy)pyrimidine-4-carboximidamide (PubChem CID 107551212) has the molecular formula C9H11F3N4O and a molecular weight of 248.21 g/mol. Its IUPAC name is 2-(4,4,4-trifluorobutoxy)pyrimidine-4-carboximidamide.

Molecular Properties

Compound Name2-(4,4,4-trifluorobutoxy)pyrimidine-4-carboximidamide
PubChem CID107551212
Molecular FormulaC9H11F3N4O
Molecular Weight248.21 g/mol
Exact Mass248.09
IUPAC Name2-(4,4,4-trifluorobutoxy)pyrimidine-4-carboximidamide
SMILES[H]/N=C(\N)c1ccnc(OCCCC(F)(F)F)n1
InChIInChI=1S/C9H11F3N4O/c10-9(11,12)3-1-5-17-8-15-4-2-6(16-8)7(13)14/h2,4H,1,3,5H2,(H3,13,14)
InChIKeyVMELZJNDPIWZFT-UHFFFAOYSA-N
XLogP1.48
TPSA84.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4,4,4-trifluorobutoxy)pyrimidine-4-carboximidamide?
The IUPAC name of 2-(4,4,4-trifluorobutoxy)pyrimidine-4-carboximidamide (CID 107551212) is 2-(4,4,4-trifluorobutoxy)pyrimidine-4-carboximidamide.
What is the SMILES notation for 2-(4,4,4-trifluorobutoxy)pyrimidine-4-carboximidamide?
The canonical SMILES for 2-(4,4,4-trifluorobutoxy)pyrimidine-4-carboximidamide is [H]/N=C(\N)c1ccnc(OCCCC(F)(F)F)n1.
What is the InChIKey of 2-(4,4,4-trifluorobutoxy)pyrimidine-4-carboximidamide?
The InChIKey is VMELZJNDPIWZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O/c10-9(11,12)3-1-5-17-8-15-4-2-6(16-8)7(13)14/h2,4H,1,3,5H2,(H3,13,14).
What are the key properties of 2-(4,4,4-trifluorobutoxy)pyrimidine-4-carboximidamide?
2-(4,4,4-trifluorobutoxy)pyrimidine-4-carboximidamide has a molecular weight of 248.21 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,4-trifluorobutoxy)pyrimidine-4-carboximidamide is sourced from PubChem (CID 107551212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).