2-cyano-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride

C7HClF3N3O — CID 10799769

IUPAC2-cyano-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride
SMILESN#Cc1ncc(C(=O)Cl)c(C(F)(F)F)n1
InChIInChI=1S/C7HClF3N3O/c8-6(15)3-2-13-4(1-12)14-5(3)7(9,10)11/h2H
InChIKeyXIRWLEXJYPYYRE-UHFFFAOYSA-N
MW235.55 g/mol
LogP1.75
Rot. Bonds1

About 2-cyano-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride

2-cyano-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride (PubChem CID 10799769) has the molecular formula C7HClF3N3O and a molecular weight of 235.55 g/mol. Its IUPAC name is 2-cyano-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride.

Molecular Properties

Compound Name2-cyano-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride
PubChem CID10799769
Molecular FormulaC7HClF3N3O
Molecular Weight235.55 g/mol
Exact Mass234.98
IUPAC Name2-cyano-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride
SMILESN#Cc1ncc(C(=O)Cl)c(C(F)(F)F)n1
InChIInChI=1S/C7HClF3N3O/c8-6(15)3-2-13-4(1-12)14-5(3)7(9,10)11/h2H
InChIKeyXIRWLEXJYPYYRE-UHFFFAOYSA-N
XLogP1.75
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.55
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-cyano-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride?
The IUPAC name of 2-cyano-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride (CID 10799769) is 2-cyano-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride.
What is the SMILES notation for 2-cyano-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride?
The canonical SMILES for 2-cyano-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride is N#Cc1ncc(C(=O)Cl)c(C(F)(F)F)n1.
What is the InChIKey of 2-cyano-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride?
The InChIKey is XIRWLEXJYPYYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HClF3N3O/c8-6(15)3-2-13-4(1-12)14-5(3)7(9,10)11/h2H.
What are the key properties of 2-cyano-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride?
2-cyano-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride has a molecular weight of 235.55 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride is sourced from PubChem (CID 10799769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).