4-(4-bromo-4,4-difluorobutyl)sulfanylpyrimidine

C8H9BrF2N2S — CID 21478888

IUPAC4-(4-bromo-4,4-difluorobutyl)sulfanylpyrimidine
SMILESFC(F)(Br)CCCSc1ccncn1
InChIInChI=1S/C8H9BrF2N2S/c9-8(10,11)3-1-5-14-7-2-4-12-6-13-7/h2,4,6H,1,3,5H2
InChIKeyFDOZCZPWAFTGJI-UHFFFAOYSA-N
MW283.14 g/mol
LogP3.34
Rot. Bonds5

About 4-(4-bromo-4,4-difluorobutyl)sulfanylpyrimidine

4-(4-bromo-4,4-difluorobutyl)sulfanylpyrimidine (PubChem CID 21478888) has the molecular formula C8H9BrF2N2S and a molecular weight of 283.14 g/mol. Its IUPAC name is 4-(4-bromo-4,4-difluorobutyl)sulfanylpyrimidine.

Molecular Properties

Compound Name4-(4-bromo-4,4-difluorobutyl)sulfanylpyrimidine
PubChem CID21478888
Molecular FormulaC8H9BrF2N2S
Molecular Weight283.14 g/mol
Exact Mass281.96
IUPAC Name4-(4-bromo-4,4-difluorobutyl)sulfanylpyrimidine
SMILESFC(F)(Br)CCCSc1ccncn1
InChIInChI=1S/C8H9BrF2N2S/c9-8(10,11)3-1-5-14-7-2-4-12-6-13-7/h2,4,6H,1,3,5H2
InChIKeyFDOZCZPWAFTGJI-UHFFFAOYSA-N
XLogP3.34
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.14
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-4,4-difluorobutyl)sulfanylpyrimidine?
The IUPAC name of 4-(4-bromo-4,4-difluorobutyl)sulfanylpyrimidine (CID 21478888) is 4-(4-bromo-4,4-difluorobutyl)sulfanylpyrimidine.
What is the SMILES notation for 4-(4-bromo-4,4-difluorobutyl)sulfanylpyrimidine?
The canonical SMILES for 4-(4-bromo-4,4-difluorobutyl)sulfanylpyrimidine is FC(F)(Br)CCCSc1ccncn1.
What is the InChIKey of 4-(4-bromo-4,4-difluorobutyl)sulfanylpyrimidine?
The InChIKey is FDOZCZPWAFTGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF2N2S/c9-8(10,11)3-1-5-14-7-2-4-12-6-13-7/h2,4,6H,1,3,5H2.
What are the key properties of 4-(4-bromo-4,4-difluorobutyl)sulfanylpyrimidine?
4-(4-bromo-4,4-difluorobutyl)sulfanylpyrimidine has a molecular weight of 283.14 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-4,4-difluorobutyl)sulfanylpyrimidine is sourced from PubChem (CID 21478888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).