5-(4-bromobut-1-enyl)-4-(trifluoromethyl)pyrimidin-2-amine

C9H9BrF3N3 — CID 170498124

IUPAC5-(4-bromobut-1-enyl)-4-(trifluoromethyl)pyrimidin-2-amine
SMILESNc1ncc(C=CCCBr)c(C(F)(F)F)n1
InChIInChI=1S/C9H9BrF3N3/c10-4-2-1-3-6-5-15-8(14)16-7(6)9(11,12)13/h1,3,5H,2,4H2,(H2,14,15,16)
InChIKeyRRDWJQNFGJXMDG-UHFFFAOYSA-N
MW296.09 g/mol
LogP2.88
Rot. Bonds3

About 5-(4-bromobut-1-enyl)-4-(trifluoromethyl)pyrimidin-2-amine

5-(4-bromobut-1-enyl)-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 170498124) has the molecular formula C9H9BrF3N3 and a molecular weight of 296.09 g/mol. Its IUPAC name is 5-(4-bromobut-1-enyl)-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-(4-bromobut-1-enyl)-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID170498124
Molecular FormulaC9H9BrF3N3
Molecular Weight296.09 g/mol
Exact Mass294.99
IUPAC Name5-(4-bromobut-1-enyl)-4-(trifluoromethyl)pyrimidin-2-amine
SMILESNc1ncc(C=CCCBr)c(C(F)(F)F)n1
InChIInChI=1S/C9H9BrF3N3/c10-4-2-1-3-6-5-15-8(14)16-7(6)9(11,12)13/h1,3,5H,2,4H2,(H2,14,15,16)
InChIKeyRRDWJQNFGJXMDG-UHFFFAOYSA-N
XLogP2.88
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.09
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromobut-1-enyl)-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 5-(4-bromobut-1-enyl)-4-(trifluoromethyl)pyrimidin-2-amine (CID 170498124) is 5-(4-bromobut-1-enyl)-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 5-(4-bromobut-1-enyl)-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 5-(4-bromobut-1-enyl)-4-(trifluoromethyl)pyrimidin-2-amine is Nc1ncc(C=CCCBr)c(C(F)(F)F)n1.
What is the InChIKey of 5-(4-bromobut-1-enyl)-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is RRDWJQNFGJXMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3N3/c10-4-2-1-3-6-5-15-8(14)16-7(6)9(11,12)13/h1,3,5H,2,4H2,(H2,14,15,16).
What are the key properties of 5-(4-bromobut-1-enyl)-4-(trifluoromethyl)pyrimidin-2-amine?
5-(4-bromobut-1-enyl)-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 296.09 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromobut-1-enyl)-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 170498124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).