2-[4-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepan-1-yl]ethanamine

C11H22F3N3O2S — CID 83068460

IUPAC2-[4-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepan-1-yl]ethanamine
SMILESNCCN1CCCN(S(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C11H22F3N3O2S/c12-11(13,14)3-1-10-20(18,19)17-6-2-5-16(7-4-15)8-9-17/h1-10,15H2
InChIKeyGFVFPNBBWDBGSF-UHFFFAOYSA-N
MW317.38 g/mol
LogP0.63
Rot. Bonds6

About 2-[4-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepan-1-yl]ethanamine

2-[4-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepan-1-yl]ethanamine (PubChem CID 83068460) has the molecular formula C11H22F3N3O2S and a molecular weight of 317.38 g/mol. Its IUPAC name is 2-[4-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepan-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepan-1-yl]ethanamine
PubChem CID83068460
Molecular FormulaC11H22F3N3O2S
Molecular Weight317.38 g/mol
Exact Mass317.14
IUPAC Name2-[4-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepan-1-yl]ethanamine
SMILESNCCN1CCCN(S(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C11H22F3N3O2S/c12-11(13,14)3-1-10-20(18,19)17-6-2-5-16(7-4-15)8-9-17/h1-10,15H2
InChIKeyGFVFPNBBWDBGSF-UHFFFAOYSA-N
XLogP0.63
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepan-1-yl]ethanamine?
The IUPAC name of 2-[4-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepan-1-yl]ethanamine (CID 83068460) is 2-[4-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepan-1-yl]ethanamine.
What is the SMILES notation for 2-[4-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepan-1-yl]ethanamine?
The canonical SMILES for 2-[4-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepan-1-yl]ethanamine is NCCN1CCCN(S(=O)(=O)CCCC(F)(F)F)CC1.
What is the InChIKey of 2-[4-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepan-1-yl]ethanamine?
The InChIKey is GFVFPNBBWDBGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F3N3O2S/c12-11(13,14)3-1-10-20(18,19)17-6-2-5-16(7-4-15)8-9-17/h1-10,15H2.
What are the key properties of 2-[4-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepan-1-yl]ethanamine?
2-[4-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepan-1-yl]ethanamine has a molecular weight of 317.38 g/mol, XLogP of 0.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepan-1-yl]ethanamine is sourced from PubChem (CID 83068460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).