2-[4-(difluoromethylsulfanyl)phenyl]-5-nonylpyrimidine

C20H26F2N2S — CID 19436435

IUPAC2-[4-(difluoromethylsulfanyl)phenyl]-5-nonylpyrimidine
SMILESCCCCCCCCCc1cnc(-c2ccc(SC(F)F)cc2)nc1
InChIInChI=1S/C20H26F2N2S/c1-2-3-4-5-6-7-8-9-16-14-23-19(24-15-16)17-10-12-18(13-11-17)25-20(21)22/h10-15,20H,2-9H2,1H3
InChIKeyUIFTUZCBDYWXFU-UHFFFAOYSA-N
MW364.51 g/mol
LogP6.75
Rot. Bonds11

About 2-[4-(difluoromethylsulfanyl)phenyl]-5-nonylpyrimidine

2-[4-(difluoromethylsulfanyl)phenyl]-5-nonylpyrimidine (PubChem CID 19436435) has the molecular formula C20H26F2N2S and a molecular weight of 364.51 g/mol. Its IUPAC name is 2-[4-(difluoromethylsulfanyl)phenyl]-5-nonylpyrimidine.

Molecular Properties

Compound Name2-[4-(difluoromethylsulfanyl)phenyl]-5-nonylpyrimidine
PubChem CID19436435
Molecular FormulaC20H26F2N2S
Molecular Weight364.51 g/mol
Exact Mass364.18
IUPAC Name2-[4-(difluoromethylsulfanyl)phenyl]-5-nonylpyrimidine
SMILESCCCCCCCCCc1cnc(-c2ccc(SC(F)F)cc2)nc1
InChIInChI=1S/C20H26F2N2S/c1-2-3-4-5-6-7-8-9-16-14-23-19(24-15-16)17-10-12-18(13-11-17)25-20(21)22/h10-15,20H,2-9H2,1H3
InChIKeyUIFTUZCBDYWXFU-UHFFFAOYSA-N
XLogP6.75
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.51
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethylsulfanyl)phenyl]-5-nonylpyrimidine?
The IUPAC name of 2-[4-(difluoromethylsulfanyl)phenyl]-5-nonylpyrimidine (CID 19436435) is 2-[4-(difluoromethylsulfanyl)phenyl]-5-nonylpyrimidine.
What is the SMILES notation for 2-[4-(difluoromethylsulfanyl)phenyl]-5-nonylpyrimidine?
The canonical SMILES for 2-[4-(difluoromethylsulfanyl)phenyl]-5-nonylpyrimidine is CCCCCCCCCc1cnc(-c2ccc(SC(F)F)cc2)nc1.
What is the InChIKey of 2-[4-(difluoromethylsulfanyl)phenyl]-5-nonylpyrimidine?
The InChIKey is UIFTUZCBDYWXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N2S/c1-2-3-4-5-6-7-8-9-16-14-23-19(24-15-16)17-10-12-18(13-11-17)25-20(21)22/h10-15,20H,2-9H2,1H3.
What are the key properties of 2-[4-(difluoromethylsulfanyl)phenyl]-5-nonylpyrimidine?
2-[4-(difluoromethylsulfanyl)phenyl]-5-nonylpyrimidine has a molecular weight of 364.51 g/mol, XLogP of 6.75, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethylsulfanyl)phenyl]-5-nonylpyrimidine is sourced from PubChem (CID 19436435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).