3-[2-[4-(bromomethyl)pyrimidin-2-yl]-5-(trifluoromethyl)phenyl]propanamide

C15H13BrF3N3O — CID 68614872

IUPAC3-[2-[4-(bromomethyl)pyrimidin-2-yl]-5-(trifluoromethyl)phenyl]propanamide
SMILESNC(=O)CCc1cc(C(F)(F)F)ccc1-c1nccc(CBr)n1
InChIInChI=1S/C15H13BrF3N3O/c16-8-11-5-6-21-14(22-11)12-3-2-10(15(17,18)19)7-9(12)1-4-13(20)23/h2-3,5-7H,1,4,8H2,(H2,20,23)
InChIKeyVPTMBBXULVTWJA-UHFFFAOYSA-N
MW388.19 g/mol
LogP3.48
Rot. Bonds5

About 3-[2-[4-(bromomethyl)pyrimidin-2-yl]-5-(trifluoromethyl)phenyl]propanamide

3-[2-[4-(bromomethyl)pyrimidin-2-yl]-5-(trifluoromethyl)phenyl]propanamide (PubChem CID 68614872) has the molecular formula C15H13BrF3N3O and a molecular weight of 388.19 g/mol. Its IUPAC name is 3-[2-[4-(bromomethyl)pyrimidin-2-yl]-5-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[2-[4-(bromomethyl)pyrimidin-2-yl]-5-(trifluoromethyl)phenyl]propanamide
PubChem CID68614872
Molecular FormulaC15H13BrF3N3O
Molecular Weight388.19 g/mol
Exact Mass387.02
IUPAC Name3-[2-[4-(bromomethyl)pyrimidin-2-yl]-5-(trifluoromethyl)phenyl]propanamide
SMILESNC(=O)CCc1cc(C(F)(F)F)ccc1-c1nccc(CBr)n1
InChIInChI=1S/C15H13BrF3N3O/c16-8-11-5-6-21-14(22-11)12-3-2-10(15(17,18)19)7-9(12)1-4-13(20)23/h2-3,5-7H,1,4,8H2,(H2,20,23)
InChIKeyVPTMBBXULVTWJA-UHFFFAOYSA-N
XLogP3.48
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.19
LogP ≤ 53.48
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 3-[2-[4-(bromomethyl)pyrimidin-2-yl]-5-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-[2-[4-(bromomethyl)pyrimidin-2-yl]-5-(trifluoromethyl)phenyl]propanamide (CID 68614872) is 3-[2-[4-(bromomethyl)pyrimidin-2-yl]-5-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-[2-[4-(bromomethyl)pyrimidin-2-yl]-5-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-[2-[4-(bromomethyl)pyrimidin-2-yl]-5-(trifluoromethyl)phenyl]propanamide is NC(=O)CCc1cc(C(F)(F)F)ccc1-c1nccc(CBr)n1.
What is the InChIKey of 3-[2-[4-(bromomethyl)pyrimidin-2-yl]-5-(trifluoromethyl)phenyl]propanamide?
The InChIKey is VPTMBBXULVTWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF3N3O/c16-8-11-5-6-21-14(22-11)12-3-2-10(15(17,18)19)7-9(12)1-4-13(20)23/h2-3,5-7H,1,4,8H2,(H2,20,23).
What are the key properties of 3-[2-[4-(bromomethyl)pyrimidin-2-yl]-5-(trifluoromethyl)phenyl]propanamide?
3-[2-[4-(bromomethyl)pyrimidin-2-yl]-5-(trifluoromethyl)phenyl]propanamide has a molecular weight of 388.19 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(bromomethyl)pyrimidin-2-yl]-5-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 68614872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).