4-chloro-4-(trifluoromethyl)-1H-pyrimidine

C5H4ClF3N2 — CID 67830041

IUPAC4-chloro-4-(trifluoromethyl)-1H-pyrimidine
SMILESFC(F)(F)C1(Cl)C=CNC=N1
InChIInChI=1S/C5H4ClF3N2/c6-4(5(7,8)9)1-2-10-3-11-4/h1-3H,(H,10,11)
InChIKeyJHSUZBCDLGRASX-UHFFFAOYSA-N
MW184.55 g/mol
LogP1.63
Rot. Bonds

About 4-chloro-4-(trifluoromethyl)-1H-pyrimidine

4-chloro-4-(trifluoromethyl)-1H-pyrimidine (PubChem CID 67830041) has the molecular formula C5H4ClF3N2 and a molecular weight of 184.55 g/mol. Its IUPAC name is 4-chloro-4-(trifluoromethyl)-1H-pyrimidine.

Molecular Properties

Compound Name4-chloro-4-(trifluoromethyl)-1H-pyrimidine
PubChem CID67830041
Molecular FormulaC5H4ClF3N2
Molecular Weight184.55 g/mol
Exact Mass184.00
IUPAC Name4-chloro-4-(trifluoromethyl)-1H-pyrimidine
SMILESFC(F)(F)C1(Cl)C=CNC=N1
InChIInChI=1S/C5H4ClF3N2/c6-4(5(7,8)9)1-2-10-3-11-4/h1-3H,(H,10,11)
InChIKeyJHSUZBCDLGRASX-UHFFFAOYSA-N
XLogP1.63
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.55
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-4-(trifluoromethyl)-1H-pyrimidine?
The IUPAC name of 4-chloro-4-(trifluoromethyl)-1H-pyrimidine (CID 67830041) is 4-chloro-4-(trifluoromethyl)-1H-pyrimidine.
What is the SMILES notation for 4-chloro-4-(trifluoromethyl)-1H-pyrimidine?
The canonical SMILES for 4-chloro-4-(trifluoromethyl)-1H-pyrimidine is FC(F)(F)C1(Cl)C=CNC=N1.
What is the InChIKey of 4-chloro-4-(trifluoromethyl)-1H-pyrimidine?
The InChIKey is JHSUZBCDLGRASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClF3N2/c6-4(5(7,8)9)1-2-10-3-11-4/h1-3H,(H,10,11).
What are the key properties of 4-chloro-4-(trifluoromethyl)-1H-pyrimidine?
4-chloro-4-(trifluoromethyl)-1H-pyrimidine has a molecular weight of 184.55 g/mol, XLogP of 1.63, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4-(trifluoromethyl)-1H-pyrimidine is sourced from PubChem (CID 67830041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).