2-(1-chloro-2,2,2-trifluoroethyl)sulfanylpyrimidine

C6H4ClF3N2S — CID 119083855

IUPAC2-(1-chloro-2,2,2-trifluoroethyl)sulfanylpyrimidine
SMILESFC(F)(F)C(Cl)Sc1ncccn1
InChIInChI=1S/C6H4ClF3N2S/c7-4(6(8,9)10)13-5-11-2-1-3-12-5/h1-4H
InChIKeyVZXFXGBPLDEBMP-UHFFFAOYSA-N
MW228.63 g/mol
LogP2.70
Rot. Bonds2

About 2-(1-chloro-2,2,2-trifluoroethyl)sulfanylpyrimidine

2-(1-chloro-2,2,2-trifluoroethyl)sulfanylpyrimidine (PubChem CID 119083855) has the molecular formula C6H4ClF3N2S and a molecular weight of 228.63 g/mol. Its IUPAC name is 2-(1-chloro-2,2,2-trifluoroethyl)sulfanylpyrimidine.

Molecular Properties

Compound Name2-(1-chloro-2,2,2-trifluoroethyl)sulfanylpyrimidine
PubChem CID119083855
Molecular FormulaC6H4ClF3N2S
Molecular Weight228.63 g/mol
Exact Mass227.97
IUPAC Name2-(1-chloro-2,2,2-trifluoroethyl)sulfanylpyrimidine
SMILESFC(F)(F)C(Cl)Sc1ncccn1
InChIInChI=1S/C6H4ClF3N2S/c7-4(6(8,9)10)13-5-11-2-1-3-12-5/h1-4H
InChIKeyVZXFXGBPLDEBMP-UHFFFAOYSA-N
XLogP2.70
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.63
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(1-chloro-2,2,2-trifluoroethyl)sulfanylpyrimidine?
The IUPAC name of 2-(1-chloro-2,2,2-trifluoroethyl)sulfanylpyrimidine (CID 119083855) is 2-(1-chloro-2,2,2-trifluoroethyl)sulfanylpyrimidine.
What is the SMILES notation for 2-(1-chloro-2,2,2-trifluoroethyl)sulfanylpyrimidine?
The canonical SMILES for 2-(1-chloro-2,2,2-trifluoroethyl)sulfanylpyrimidine is FC(F)(F)C(Cl)Sc1ncccn1.
What is the InChIKey of 2-(1-chloro-2,2,2-trifluoroethyl)sulfanylpyrimidine?
The InChIKey is VZXFXGBPLDEBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClF3N2S/c7-4(6(8,9)10)13-5-11-2-1-3-12-5/h1-4H.
What are the key properties of 2-(1-chloro-2,2,2-trifluoroethyl)sulfanylpyrimidine?
2-(1-chloro-2,2,2-trifluoroethyl)sulfanylpyrimidine has a molecular weight of 228.63 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloro-2,2,2-trifluoroethyl)sulfanylpyrimidine is sourced from PubChem (CID 119083855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).