2-chloro-5-[4-(trifluoromethyl)pyrimidin-2-yl]benzoyl chloride

C12H5Cl2F3N2O — CID 90329250

IUPAC2-chloro-5-[4-(trifluoromethyl)pyrimidin-2-yl]benzoyl chloride
SMILESO=C(Cl)c1cc(-c2nccc(C(F)(F)F)n2)ccc1Cl
InChIInChI=1S/C12H5Cl2F3N2O/c13-8-2-1-6(5-7(8)10(14)20)11-18-4-3-9(19-11)12(15,16)17/h1-5H
InChIKeyXJMMFWODSDEQOE-UHFFFAOYSA-N
MW321.09 g/mol
LogP4.19
Rot. Bonds2

About 2-chloro-5-[4-(trifluoromethyl)pyrimidin-2-yl]benzoyl chloride

2-chloro-5-[4-(trifluoromethyl)pyrimidin-2-yl]benzoyl chloride (PubChem CID 90329250) has the molecular formula C12H5Cl2F3N2O and a molecular weight of 321.09 g/mol. Its IUPAC name is 2-chloro-5-[4-(trifluoromethyl)pyrimidin-2-yl]benzoyl chloride.

Molecular Properties

Compound Name2-chloro-5-[4-(trifluoromethyl)pyrimidin-2-yl]benzoyl chloride
PubChem CID90329250
Molecular FormulaC12H5Cl2F3N2O
Molecular Weight321.09 g/mol
Exact Mass319.97
IUPAC Name2-chloro-5-[4-(trifluoromethyl)pyrimidin-2-yl]benzoyl chloride
SMILESO=C(Cl)c1cc(-c2nccc(C(F)(F)F)n2)ccc1Cl
InChIInChI=1S/C12H5Cl2F3N2O/c13-8-2-1-6(5-7(8)10(14)20)11-18-4-3-9(19-11)12(15,16)17/h1-5H
InChIKeyXJMMFWODSDEQOE-UHFFFAOYSA-N
XLogP4.19
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.09
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-(trifluoromethyl)pyrimidin-2-yl]benzoyl chloride?
The IUPAC name of 2-chloro-5-[4-(trifluoromethyl)pyrimidin-2-yl]benzoyl chloride (CID 90329250) is 2-chloro-5-[4-(trifluoromethyl)pyrimidin-2-yl]benzoyl chloride.
What is the SMILES notation for 2-chloro-5-[4-(trifluoromethyl)pyrimidin-2-yl]benzoyl chloride?
The canonical SMILES for 2-chloro-5-[4-(trifluoromethyl)pyrimidin-2-yl]benzoyl chloride is O=C(Cl)c1cc(-c2nccc(C(F)(F)F)n2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[4-(trifluoromethyl)pyrimidin-2-yl]benzoyl chloride?
The InChIKey is XJMMFWODSDEQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl2F3N2O/c13-8-2-1-6(5-7(8)10(14)20)11-18-4-3-9(19-11)12(15,16)17/h1-5H.
What are the key properties of 2-chloro-5-[4-(trifluoromethyl)pyrimidin-2-yl]benzoyl chloride?
2-chloro-5-[4-(trifluoromethyl)pyrimidin-2-yl]benzoyl chloride has a molecular weight of 321.09 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-(trifluoromethyl)pyrimidin-2-yl]benzoyl chloride is sourced from PubChem (CID 90329250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).