1-methylsulfonyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane

C8H15F3N2O2S — CID 90298056

IUPAC1-methylsulfonyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane
SMILESCS(=O)(=O)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C8H15F3N2O2S/c1-16(14,15)13-4-2-3-12(5-6-13)7-8(9,10)11/h2-7H2,1H3
InChIKeyQVVPUKNDWQYSSA-UHFFFAOYSA-N
MW260.28 g/mol
LogP0.52
Rot. Bonds2

About 1-methylsulfonyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane

1-methylsulfonyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane (PubChem CID 90298056) has the molecular formula C8H15F3N2O2S and a molecular weight of 260.28 g/mol. Its IUPAC name is 1-methylsulfonyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-methylsulfonyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane
PubChem CID90298056
Molecular FormulaC8H15F3N2O2S
Molecular Weight260.28 g/mol
Exact Mass260.08
IUPAC Name1-methylsulfonyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane
SMILESCS(=O)(=O)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C8H15F3N2O2S/c1-16(14,15)13-4-2-3-12(5-6-13)7-8(9,10)11/h2-7H2,1H3
InChIKeyQVVPUKNDWQYSSA-UHFFFAOYSA-N
XLogP0.52
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane?
The IUPAC name of 1-methylsulfonyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane (CID 90298056) is 1-methylsulfonyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane.
What is the SMILES notation for 1-methylsulfonyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane?
The canonical SMILES for 1-methylsulfonyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane is CS(=O)(=O)N1CCCN(CC(F)(F)F)CC1.
What is the InChIKey of 1-methylsulfonyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane?
The InChIKey is QVVPUKNDWQYSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2O2S/c1-16(14,15)13-4-2-3-12(5-6-13)7-8(9,10)11/h2-7H2,1H3.
What are the key properties of 1-methylsulfonyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane?
1-methylsulfonyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane has a molecular weight of 260.28 g/mol, XLogP of 0.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane is sourced from PubChem (CID 90298056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).