1-(2-bromoethyl)-4-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepane

C11H20BrF3N2O2S — CID 83059735

IUPAC1-(2-bromoethyl)-4-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepane
SMILESO=S(=O)(CCCC(F)(F)F)N1CCCN(CCBr)CC1
InChIInChI=1S/C11H20BrF3N2O2S/c12-4-7-16-5-2-6-17(9-8-16)20(18,19)10-1-3-11(13,14)15/h1-10H2
InChIKeyDCLNXNVSRSILBN-UHFFFAOYSA-N
MW381.26 g/mol
LogP2.06
Rot. Bonds6

About 1-(2-bromoethyl)-4-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepane

1-(2-bromoethyl)-4-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepane (PubChem CID 83059735) has the molecular formula C11H20BrF3N2O2S and a molecular weight of 381.26 g/mol. Its IUPAC name is 1-(2-bromoethyl)-4-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(2-bromoethyl)-4-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepane
PubChem CID83059735
Molecular FormulaC11H20BrF3N2O2S
Molecular Weight381.26 g/mol
Exact Mass380.04
IUPAC Name1-(2-bromoethyl)-4-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepane
SMILESO=S(=O)(CCCC(F)(F)F)N1CCCN(CCBr)CC1
InChIInChI=1S/C11H20BrF3N2O2S/c12-4-7-16-5-2-6-17(9-8-16)20(18,19)10-1-3-11(13,14)15/h1-10H2
InChIKeyDCLNXNVSRSILBN-UHFFFAOYSA-N
XLogP2.06
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-4-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepane?
The IUPAC name of 1-(2-bromoethyl)-4-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepane (CID 83059735) is 1-(2-bromoethyl)-4-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepane.
What is the SMILES notation for 1-(2-bromoethyl)-4-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepane?
The canonical SMILES for 1-(2-bromoethyl)-4-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepane is O=S(=O)(CCCC(F)(F)F)N1CCCN(CCBr)CC1.
What is the InChIKey of 1-(2-bromoethyl)-4-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepane?
The InChIKey is DCLNXNVSRSILBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrF3N2O2S/c12-4-7-16-5-2-6-17(9-8-16)20(18,19)10-1-3-11(13,14)15/h1-10H2.
What are the key properties of 1-(2-bromoethyl)-4-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepane?
1-(2-bromoethyl)-4-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepane has a molecular weight of 381.26 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-4-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepane is sourced from PubChem (CID 83059735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).