N-[[2-bromo-4-(trifluoromethyl)pyrimidin-5-yl]methyl]acetamide

C8H7BrF3N3O — CID 59453391

IUPACN-[[2-bromo-4-(trifluoromethyl)pyrimidin-5-yl]methyl]acetamide
SMILESCC(=O)NCc1cnc(Br)nc1C(F)(F)F
InChIInChI=1S/C8H7BrF3N3O/c1-4(16)13-2-5-3-14-7(9)15-6(5)8(10,11)12/h3H,2H2,1H3,(H,13,16)
InChIKeyUIFVTSMHZKOXRN-UHFFFAOYSA-N
MW298.06 g/mol
LogP1.89
Rot. Bonds2

About N-[[2-bromo-4-(trifluoromethyl)pyrimidin-5-yl]methyl]acetamide

N-[[2-bromo-4-(trifluoromethyl)pyrimidin-5-yl]methyl]acetamide (PubChem CID 59453391) has the molecular formula C8H7BrF3N3O and a molecular weight of 298.06 g/mol. Its IUPAC name is N-[[2-bromo-4-(trifluoromethyl)pyrimidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[2-bromo-4-(trifluoromethyl)pyrimidin-5-yl]methyl]acetamide
PubChem CID59453391
Molecular FormulaC8H7BrF3N3O
Molecular Weight298.06 g/mol
Exact Mass296.97
IUPAC NameN-[[2-bromo-4-(trifluoromethyl)pyrimidin-5-yl]methyl]acetamide
SMILESCC(=O)NCc1cnc(Br)nc1C(F)(F)F
InChIInChI=1S/C8H7BrF3N3O/c1-4(16)13-2-5-3-14-7(9)15-6(5)8(10,11)12/h3H,2H2,1H3,(H,13,16)
InChIKeyUIFVTSMHZKOXRN-UHFFFAOYSA-N
XLogP1.89
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.06
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-(trifluoromethyl)pyrimidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[2-bromo-4-(trifluoromethyl)pyrimidin-5-yl]methyl]acetamide (CID 59453391) is N-[[2-bromo-4-(trifluoromethyl)pyrimidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[2-bromo-4-(trifluoromethyl)pyrimidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[2-bromo-4-(trifluoromethyl)pyrimidin-5-yl]methyl]acetamide is CC(=O)NCc1cnc(Br)nc1C(F)(F)F.
What is the InChIKey of N-[[2-bromo-4-(trifluoromethyl)pyrimidin-5-yl]methyl]acetamide?
The InChIKey is UIFVTSMHZKOXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3N3O/c1-4(16)13-2-5-3-14-7(9)15-6(5)8(10,11)12/h3H,2H2,1H3,(H,13,16).
What are the key properties of N-[[2-bromo-4-(trifluoromethyl)pyrimidin-5-yl]methyl]acetamide?
N-[[2-bromo-4-(trifluoromethyl)pyrimidin-5-yl]methyl]acetamide has a molecular weight of 298.06 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-(trifluoromethyl)pyrimidin-5-yl]methyl]acetamide is sourced from PubChem (CID 59453391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).