5-[2-(bromomethyl)-5-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine

C12H7BrF5N3 — CID 122455924

IUPAC5-[2-(bromomethyl)-5-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine
SMILESFC(F)c1cnc(CBr)cc1-c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C12H7BrF5N3/c13-2-7-1-8(9(5-19-7)10(14)15)6-3-20-11(21-4-6)12(16,17)18/h1,3-5,10H,2H2
InChIKeyAXXHADIJAUISMS-UHFFFAOYSA-N
MW368.10 g/mol
LogP4.39
Rot. Bonds3

About 5-[2-(bromomethyl)-5-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine

5-[2-(bromomethyl)-5-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine (PubChem CID 122455924) has the molecular formula C12H7BrF5N3 and a molecular weight of 368.10 g/mol. Its IUPAC name is 5-[2-(bromomethyl)-5-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-[2-(bromomethyl)-5-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine
PubChem CID122455924
Molecular FormulaC12H7BrF5N3
Molecular Weight368.10 g/mol
Exact Mass366.97
IUPAC Name5-[2-(bromomethyl)-5-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine
SMILESFC(F)c1cnc(CBr)cc1-c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C12H7BrF5N3/c13-2-7-1-8(9(5-19-7)10(14)15)6-3-20-11(21-4-6)12(16,17)18/h1,3-5,10H,2H2
InChIKeyAXXHADIJAUISMS-UHFFFAOYSA-N
XLogP4.39
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.10
LogP ≤ 54.39
H-Bond Donors ≤ 50
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-[2-(bromomethyl)-5-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-[2-(bromomethyl)-5-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine (CID 122455924) is 5-[2-(bromomethyl)-5-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-[2-(bromomethyl)-5-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-[2-(bromomethyl)-5-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine is FC(F)c1cnc(CBr)cc1-c1cnc(C(F)(F)F)nc1.
What is the InChIKey of 5-[2-(bromomethyl)-5-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine?
The InChIKey is AXXHADIJAUISMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrF5N3/c13-2-7-1-8(9(5-19-7)10(14)15)6-3-20-11(21-4-6)12(16,17)18/h1,3-5,10H,2H2.
What are the key properties of 5-[2-(bromomethyl)-5-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine?
5-[2-(bromomethyl)-5-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine has a molecular weight of 368.10 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(bromomethyl)-5-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 122455924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).