2-chloro-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-6-methylpyrimidine

C15H8ClF17N2S — CID 11284923

IUPAC2-chloro-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-6-methylpyrimidine
SMILESCc1cc(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc(Cl)n1
InChIInChI=1S/C15H8ClF17N2S/c1-5-4-6(35-7(16)34-5)36-3-2-8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)33/h4H,2-3H2,1H3
InChIKeyKOWRKYMILGTGNS-UHFFFAOYSA-N
MW606.73 g/mol
LogP7.93
Rot. Bonds10

About 2-chloro-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-6-methylpyrimidine

2-chloro-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-6-methylpyrimidine (PubChem CID 11284923) has the molecular formula C15H8ClF17N2S and a molecular weight of 606.73 g/mol. Its IUPAC name is 2-chloro-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-6-methylpyrimidine.

Molecular Properties

Compound Name2-chloro-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-6-methylpyrimidine
PubChem CID11284923
Molecular FormulaC15H8ClF17N2S
Molecular Weight606.73 g/mol
Exact Mass605.98
IUPAC Name2-chloro-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-6-methylpyrimidine
SMILESCc1cc(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc(Cl)n1
InChIInChI=1S/C15H8ClF17N2S/c1-5-4-6(35-7(16)34-5)36-3-2-8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)33/h4H,2-3H2,1H3
InChIKeyKOWRKYMILGTGNS-UHFFFAOYSA-N
XLogP7.93
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.73
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-6-methylpyrimidine?
The IUPAC name of 2-chloro-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-6-methylpyrimidine (CID 11284923) is 2-chloro-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-6-methylpyrimidine.
What is the SMILES notation for 2-chloro-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-6-methylpyrimidine?
The canonical SMILES for 2-chloro-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-6-methylpyrimidine is Cc1cc(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc(Cl)n1.
What is the InChIKey of 2-chloro-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-6-methylpyrimidine?
The InChIKey is KOWRKYMILGTGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF17N2S/c1-5-4-6(35-7(16)34-5)36-3-2-8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)33/h4H,2-3H2,1H3.
What are the key properties of 2-chloro-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-6-methylpyrimidine?
2-chloro-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-6-methylpyrimidine has a molecular weight of 606.73 g/mol, XLogP of 7.93, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-6-methylpyrimidine is sourced from PubChem (CID 11284923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).