(Z)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]but-2-enimidoyl bromide

C9H8BrF3N4 — CID 144677566

IUPAC(Z)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]but-2-enimidoyl bromide
SMILES[H]/N=C(Br)/C=C(/C)Nc1ccnc(C(F)(F)F)n1
InChIInChI=1S/C9H8BrF3N4/c1-5(4-6(10)14)16-7-2-3-15-8(17-7)9(11,12)13/h2-4,14H,1H3,(H,15,16,17)/b5-4-,14-6-
InChIKeySDHXZUSWXBDWRS-UUEBSLNCSA-N
MW309.09 g/mol
LogP3.18
Rot. Bonds3

About (Z)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]but-2-enimidoyl bromide

(Z)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]but-2-enimidoyl bromide (PubChem CID 144677566) has the molecular formula C9H8BrF3N4 and a molecular weight of 309.09 g/mol. Its IUPAC name is (Z)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]but-2-enimidoyl bromide.

Molecular Properties

Compound Name(Z)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]but-2-enimidoyl bromide
PubChem CID144677566
Molecular FormulaC9H8BrF3N4
Molecular Weight309.09 g/mol
Exact Mass307.99
IUPAC Name(Z)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]but-2-enimidoyl bromide
SMILES[H]/N=C(Br)/C=C(/C)Nc1ccnc(C(F)(F)F)n1
InChIInChI=1S/C9H8BrF3N4/c1-5(4-6(10)14)16-7-2-3-15-8(17-7)9(11,12)13/h2-4,14H,1H3,(H,15,16,17)/b5-4-,14-6-
InChIKeySDHXZUSWXBDWRS-UUEBSLNCSA-N
XLogP3.18
TPSA61.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.09
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]but-2-enimidoyl bromide?
The IUPAC name of (Z)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]but-2-enimidoyl bromide (CID 144677566) is (Z)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]but-2-enimidoyl bromide.
What is the SMILES notation for (Z)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]but-2-enimidoyl bromide?
The canonical SMILES for (Z)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]but-2-enimidoyl bromide is [H]/N=C(Br)/C=C(/C)Nc1ccnc(C(F)(F)F)n1.
What is the InChIKey of (Z)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]but-2-enimidoyl bromide?
The InChIKey is SDHXZUSWXBDWRS-UUEBSLNCSA-N. The full InChI is InChI=1S/C9H8BrF3N4/c1-5(4-6(10)14)16-7-2-3-15-8(17-7)9(11,12)13/h2-4,14H,1H3,(H,15,16,17)/b5-4-,14-6-.
What are the key properties of (Z)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]but-2-enimidoyl bromide?
(Z)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]but-2-enimidoyl bromide has a molecular weight of 309.09 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]but-2-enimidoyl bromide is sourced from PubChem (CID 144677566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).