6-[2,4-dimethyl-5-(2-methylpropylsulfinyl)phenyl]-2-(1,1,2,2-tetrafluoropropyl)-4,5-dihydro-1H-1,3-diazepine

C20H26F4N2OS — CID 123385952

IUPAC6-[2,4-dimethyl-5-(2-methylpropylsulfinyl)phenyl]-2-(1,1,2,2-tetrafluoropropyl)-4,5-dihydro-1H-1,3-diazepine
SMILESCc1cc(C)c(S(=O)CC(C)C)cc1C1=CNC(C(F)(F)C(C)(F)F)=NCC1
InChIInChI=1S/C20H26F4N2OS/c1-12(2)11-28(27)17-9-16(13(3)8-14(17)4)15-6-7-25-18(26-10-15)20(23,24)19(5,21)22/h8-10,12H,6-7,11H2,1-5H3,(H,25,26)
InChIKeyIPHKLYJIBBCGLZ-UHFFFAOYSA-N
MW418.50 g/mol
LogP5.09
Rot. Bonds6

About 6-[2,4-dimethyl-5-(2-methylpropylsulfinyl)phenyl]-2-(1,1,2,2-tetrafluoropropyl)-4,5-dihydro-1H-1,3-diazepine

6-[2,4-dimethyl-5-(2-methylpropylsulfinyl)phenyl]-2-(1,1,2,2-tetrafluoropropyl)-4,5-dihydro-1H-1,3-diazepine (PubChem CID 123385952) has the molecular formula C20H26F4N2OS and a molecular weight of 418.50 g/mol. Its IUPAC name is 6-[2,4-dimethyl-5-(2-methylpropylsulfinyl)phenyl]-2-(1,1,2,2-tetrafluoropropyl)-4,5-dihydro-1H-1,3-diazepine.

Molecular Properties

Compound Name6-[2,4-dimethyl-5-(2-methylpropylsulfinyl)phenyl]-2-(1,1,2,2-tetrafluoropropyl)-4,5-dihydro-1H-1,3-diazepine
PubChem CID123385952
Molecular FormulaC20H26F4N2OS
Molecular Weight418.50 g/mol
Exact Mass418.17
IUPAC Name6-[2,4-dimethyl-5-(2-methylpropylsulfinyl)phenyl]-2-(1,1,2,2-tetrafluoropropyl)-4,5-dihydro-1H-1,3-diazepine
SMILESCc1cc(C)c(S(=O)CC(C)C)cc1C1=CNC(C(F)(F)C(C)(F)F)=NCC1
InChIInChI=1S/C20H26F4N2OS/c1-12(2)11-28(27)17-9-16(13(3)8-14(17)4)15-6-7-25-18(26-10-15)20(23,24)19(5,21)22/h8-10,12H,6-7,11H2,1-5H3,(H,25,26)
InChIKeyIPHKLYJIBBCGLZ-UHFFFAOYSA-N
XLogP5.09
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 55.09
H-Bond Donors ≤ 51
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 6-[2,4-dimethyl-5-(2-methylpropylsulfinyl)phenyl]-2-(1,1,2,2-tetrafluoropropyl)-4,5-dihydro-1H-1,3-diazepine?
The IUPAC name of 6-[2,4-dimethyl-5-(2-methylpropylsulfinyl)phenyl]-2-(1,1,2,2-tetrafluoropropyl)-4,5-dihydro-1H-1,3-diazepine (CID 123385952) is 6-[2,4-dimethyl-5-(2-methylpropylsulfinyl)phenyl]-2-(1,1,2,2-tetrafluoropropyl)-4,5-dihydro-1H-1,3-diazepine.
What is the SMILES notation for 6-[2,4-dimethyl-5-(2-methylpropylsulfinyl)phenyl]-2-(1,1,2,2-tetrafluoropropyl)-4,5-dihydro-1H-1,3-diazepine?
The canonical SMILES for 6-[2,4-dimethyl-5-(2-methylpropylsulfinyl)phenyl]-2-(1,1,2,2-tetrafluoropropyl)-4,5-dihydro-1H-1,3-diazepine is Cc1cc(C)c(S(=O)CC(C)C)cc1C1=CNC(C(F)(F)C(C)(F)F)=NCC1.
What is the InChIKey of 6-[2,4-dimethyl-5-(2-methylpropylsulfinyl)phenyl]-2-(1,1,2,2-tetrafluoropropyl)-4,5-dihydro-1H-1,3-diazepine?
The InChIKey is IPHKLYJIBBCGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F4N2OS/c1-12(2)11-28(27)17-9-16(13(3)8-14(17)4)15-6-7-25-18(26-10-15)20(23,24)19(5,21)22/h8-10,12H,6-7,11H2,1-5H3,(H,25,26).
What are the key properties of 6-[2,4-dimethyl-5-(2-methylpropylsulfinyl)phenyl]-2-(1,1,2,2-tetrafluoropropyl)-4,5-dihydro-1H-1,3-diazepine?
6-[2,4-dimethyl-5-(2-methylpropylsulfinyl)phenyl]-2-(1,1,2,2-tetrafluoropropyl)-4,5-dihydro-1H-1,3-diazepine has a molecular weight of 418.50 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,4-dimethyl-5-(2-methylpropylsulfinyl)phenyl]-2-(1,1,2,2-tetrafluoropropyl)-4,5-dihydro-1H-1,3-diazepine is sourced from PubChem (CID 123385952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).