2-(chloromethyl)-4-(difluoromethyl)pyrimidine

C6H5ClF2N2 — CID 130559231

IUPAC2-(chloromethyl)-4-(difluoromethyl)pyrimidine
SMILESFC(F)c1ccnc(CCl)n1
InChIInChI=1S/C6H5ClF2N2/c7-3-5-10-2-1-4(11-5)6(8)9/h1-2,6H,3H2
InChIKeyKBCFMDPIDNMNGN-UHFFFAOYSA-N
MW178.57 g/mol
LogP2.15
Rot. Bonds2

About 2-(chloromethyl)-4-(difluoromethyl)pyrimidine

2-(chloromethyl)-4-(difluoromethyl)pyrimidine (PubChem CID 130559231) has the molecular formula C6H5ClF2N2 and a molecular weight of 178.57 g/mol. Its IUPAC name is 2-(chloromethyl)-4-(difluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-(chloromethyl)-4-(difluoromethyl)pyrimidine
PubChem CID130559231
Molecular FormulaC6H5ClF2N2
Molecular Weight178.57 g/mol
Exact Mass178.01
IUPAC Name2-(chloromethyl)-4-(difluoromethyl)pyrimidine
SMILESFC(F)c1ccnc(CCl)n1
InChIInChI=1S/C6H5ClF2N2/c7-3-5-10-2-1-4(11-5)6(8)9/h1-2,6H,3H2
InChIKeyKBCFMDPIDNMNGN-UHFFFAOYSA-N
XLogP2.15
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.57
LogP ≤ 52.15
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 2-(chloromethyl)-4-(difluoromethyl)pyrimidine?
The IUPAC name of 2-(chloromethyl)-4-(difluoromethyl)pyrimidine (CID 130559231) is 2-(chloromethyl)-4-(difluoromethyl)pyrimidine.
What is the SMILES notation for 2-(chloromethyl)-4-(difluoromethyl)pyrimidine?
The canonical SMILES for 2-(chloromethyl)-4-(difluoromethyl)pyrimidine is FC(F)c1ccnc(CCl)n1.
What is the InChIKey of 2-(chloromethyl)-4-(difluoromethyl)pyrimidine?
The InChIKey is KBCFMDPIDNMNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClF2N2/c7-3-5-10-2-1-4(11-5)6(8)9/h1-2,6H,3H2.
What are the key properties of 2-(chloromethyl)-4-(difluoromethyl)pyrimidine?
2-(chloromethyl)-4-(difluoromethyl)pyrimidine has a molecular weight of 178.57 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-(difluoromethyl)pyrimidine is sourced from PubChem (CID 130559231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).