4-[chloro(difluoro)methyl]-2-methylpyrimidine

C6H5ClF2N2 — CID 91368554

IUPAC4-[chloro(difluoro)methyl]-2-methylpyrimidine
SMILESCc1nccc(C(F)(F)Cl)n1
InChIInChI=1S/C6H5ClF2N2/c1-4-10-3-2-5(11-4)6(7,8)9/h2-3H,1H3
InChIKeyBYQNFIYXBNEBCP-UHFFFAOYSA-N
MW178.57 g/mol
LogP2.07
Rot. Bonds1

About 4-[chloro(difluoro)methyl]-2-methylpyrimidine

4-[chloro(difluoro)methyl]-2-methylpyrimidine (PubChem CID 91368554) has the molecular formula C6H5ClF2N2 and a molecular weight of 178.57 g/mol. Its IUPAC name is 4-[chloro(difluoro)methyl]-2-methylpyrimidine.

Molecular Properties

Compound Name4-[chloro(difluoro)methyl]-2-methylpyrimidine
PubChem CID91368554
Molecular FormulaC6H5ClF2N2
Molecular Weight178.57 g/mol
Exact Mass178.01
IUPAC Name4-[chloro(difluoro)methyl]-2-methylpyrimidine
SMILESCc1nccc(C(F)(F)Cl)n1
InChIInChI=1S/C6H5ClF2N2/c1-4-10-3-2-5(11-4)6(7,8)9/h2-3H,1H3
InChIKeyBYQNFIYXBNEBCP-UHFFFAOYSA-N
XLogP2.07
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.57
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-[chloro(difluoro)methyl]-2-methylpyrimidine?
The IUPAC name of 4-[chloro(difluoro)methyl]-2-methylpyrimidine (CID 91368554) is 4-[chloro(difluoro)methyl]-2-methylpyrimidine.
What is the SMILES notation for 4-[chloro(difluoro)methyl]-2-methylpyrimidine?
The canonical SMILES for 4-[chloro(difluoro)methyl]-2-methylpyrimidine is Cc1nccc(C(F)(F)Cl)n1.
What is the InChIKey of 4-[chloro(difluoro)methyl]-2-methylpyrimidine?
The InChIKey is BYQNFIYXBNEBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClF2N2/c1-4-10-3-2-5(11-4)6(7,8)9/h2-3H,1H3.
What are the key properties of 4-[chloro(difluoro)methyl]-2-methylpyrimidine?
4-[chloro(difluoro)methyl]-2-methylpyrimidine has a molecular weight of 178.57 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro(difluoro)methyl]-2-methylpyrimidine is sourced from PubChem (CID 91368554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).