2,4-bis[(4-bromo-3,4,4-trifluorobutyl)sulfanyl]pyrimidine

C12H12Br2F6N2S2 — CID 21478868

IUPAC2,4-bis[(4-bromo-3,4,4-trifluorobutyl)sulfanyl]pyrimidine
SMILESFC(CCSc1ccnc(SCCC(F)C(F)(F)Br)n1)C(F)(F)Br
InChIInChI=1S/C12H12Br2F6N2S2/c13-11(17,18)7(15)2-5-23-9-1-4-21-10(22-9)24-6-3-8(16)12(14,19)20/h1,4,7-8H,2-3,5-6H2
InChIKeyMCLBBVOVSHAVRR-UHFFFAOYSA-N
MW522.17 g/mol
LogP6.09
Rot. Bonds10

About 2,4-bis[(4-bromo-3,4,4-trifluorobutyl)sulfanyl]pyrimidine

2,4-bis[(4-bromo-3,4,4-trifluorobutyl)sulfanyl]pyrimidine (PubChem CID 21478868) has the molecular formula C12H12Br2F6N2S2 and a molecular weight of 522.17 g/mol. Its IUPAC name is 2,4-bis[(4-bromo-3,4,4-trifluorobutyl)sulfanyl]pyrimidine.

Molecular Properties

Compound Name2,4-bis[(4-bromo-3,4,4-trifluorobutyl)sulfanyl]pyrimidine
PubChem CID21478868
Molecular FormulaC12H12Br2F6N2S2
Molecular Weight522.17 g/mol
Exact Mass519.87
IUPAC Name2,4-bis[(4-bromo-3,4,4-trifluorobutyl)sulfanyl]pyrimidine
SMILESFC(CCSc1ccnc(SCCC(F)C(F)(F)Br)n1)C(F)(F)Br
InChIInChI=1S/C12H12Br2F6N2S2/c13-11(17,18)7(15)2-5-23-9-1-4-21-10(22-9)24-6-3-8(16)12(14,19)20/h1,4,7-8H,2-3,5-6H2
InChIKeyMCLBBVOVSHAVRR-UHFFFAOYSA-N
XLogP6.09
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.17
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,4-bis[(4-bromo-3,4,4-trifluorobutyl)sulfanyl]pyrimidine?
The IUPAC name of 2,4-bis[(4-bromo-3,4,4-trifluorobutyl)sulfanyl]pyrimidine (CID 21478868) is 2,4-bis[(4-bromo-3,4,4-trifluorobutyl)sulfanyl]pyrimidine.
What is the SMILES notation for 2,4-bis[(4-bromo-3,4,4-trifluorobutyl)sulfanyl]pyrimidine?
The canonical SMILES for 2,4-bis[(4-bromo-3,4,4-trifluorobutyl)sulfanyl]pyrimidine is FC(CCSc1ccnc(SCCC(F)C(F)(F)Br)n1)C(F)(F)Br.
What is the InChIKey of 2,4-bis[(4-bromo-3,4,4-trifluorobutyl)sulfanyl]pyrimidine?
The InChIKey is MCLBBVOVSHAVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2F6N2S2/c13-11(17,18)7(15)2-5-23-9-1-4-21-10(22-9)24-6-3-8(16)12(14,19)20/h1,4,7-8H,2-3,5-6H2.
What are the key properties of 2,4-bis[(4-bromo-3,4,4-trifluorobutyl)sulfanyl]pyrimidine?
2,4-bis[(4-bromo-3,4,4-trifluorobutyl)sulfanyl]pyrimidine has a molecular weight of 522.17 g/mol, XLogP of 6.09, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[(4-bromo-3,4,4-trifluorobutyl)sulfanyl]pyrimidine is sourced from PubChem (CID 21478868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).