4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid

C9H10F3N3O2 — CID 60731914

IUPAC4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid
SMILESO=C(O)CCCNc1nccc(C(F)(F)F)n1
InChIInChI=1S/C9H10F3N3O2/c10-9(11,12)6-3-5-14-8(15-6)13-4-1-2-7(16)17/h3,5H,1-2,4H2,(H,16,17)(H,13,14,15)
InChIKeyGUPKKXYDNLWIMV-UHFFFAOYSA-N
MW249.19 g/mol
LogP1.77
Rot. Bonds5

About 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid

4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid (PubChem CID 60731914) has the molecular formula C9H10F3N3O2 and a molecular weight of 249.19 g/mol. Its IUPAC name is 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid
PubChem CID60731914
Molecular FormulaC9H10F3N3O2
Molecular Weight249.19 g/mol
Exact Mass249.07
IUPAC Name4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid
SMILESO=C(O)CCCNc1nccc(C(F)(F)F)n1
InChIInChI=1S/C9H10F3N3O2/c10-9(11,12)6-3-5-14-8(15-6)13-4-1-2-7(16)17/h3,5H,1-2,4H2,(H,16,17)(H,13,14,15)
InChIKeyGUPKKXYDNLWIMV-UHFFFAOYSA-N
XLogP1.77
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 51.77
H-Bond Donors ≤ 52
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 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid?
The IUPAC name of 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid (CID 60731914) is 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid?
The canonical SMILES for 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid is O=C(O)CCCNc1nccc(C(F)(F)F)n1.
What is the InChIKey of 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid?
The InChIKey is GUPKKXYDNLWIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2/c10-9(11,12)6-3-5-14-8(15-6)13-4-1-2-7(16)17/h3,5H,1-2,4H2,(H,16,17)(H,13,14,15).
What are the key properties of 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid?
4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid has a molecular weight of 249.19 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid is sourced from PubChem (CID 60731914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).