7-methyl-3-(2-methylpropyl)-1-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazepane

C13H25F3N2S — CID 116627592

IUPAC7-methyl-3-(2-methylpropyl)-1-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazepane
SMILESCC(C)CC1CN(CCSC(F)(F)F)C(C)CCN1
InChIInChI=1S/C13H25F3N2S/c1-10(2)8-12-9-18(11(3)4-5-17-12)6-7-19-13(14,15)16/h10-12,17H,4-9H2,1-3H3
InChIKeyXBZMISHTCBDTNL-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.34
Rot. Bonds5

About 7-methyl-3-(2-methylpropyl)-1-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazepane

7-methyl-3-(2-methylpropyl)-1-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazepane (PubChem CID 116627592) has the molecular formula C13H25F3N2S and a molecular weight of 298.42 g/mol. Its IUPAC name is 7-methyl-3-(2-methylpropyl)-1-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name7-methyl-3-(2-methylpropyl)-1-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazepane
PubChem CID116627592
Molecular FormulaC13H25F3N2S
Molecular Weight298.42 g/mol
Exact Mass298.17
IUPAC Name7-methyl-3-(2-methylpropyl)-1-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazepane
SMILESCC(C)CC1CN(CCSC(F)(F)F)C(C)CCN1
InChIInChI=1S/C13H25F3N2S/c1-10(2)8-12-9-18(11(3)4-5-17-12)6-7-19-13(14,15)16/h10-12,17H,4-9H2,1-3H3
InChIKeyXBZMISHTCBDTNL-UHFFFAOYSA-N
XLogP3.34
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-(2-methylpropyl)-1-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazepane?
The IUPAC name of 7-methyl-3-(2-methylpropyl)-1-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazepane (CID 116627592) is 7-methyl-3-(2-methylpropyl)-1-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazepane.
What is the SMILES notation for 7-methyl-3-(2-methylpropyl)-1-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazepane?
The canonical SMILES for 7-methyl-3-(2-methylpropyl)-1-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazepane is CC(C)CC1CN(CCSC(F)(F)F)C(C)CCN1.
What is the InChIKey of 7-methyl-3-(2-methylpropyl)-1-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazepane?
The InChIKey is XBZMISHTCBDTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N2S/c1-10(2)8-12-9-18(11(3)4-5-17-12)6-7-19-13(14,15)16/h10-12,17H,4-9H2,1-3H3.
What are the key properties of 7-methyl-3-(2-methylpropyl)-1-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazepane?
7-methyl-3-(2-methylpropyl)-1-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazepane has a molecular weight of 298.42 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-(2-methylpropyl)-1-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazepane is sourced from PubChem (CID 116627592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).