3-[4-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine

C12H24F3N3O2S — CID 83048279

IUPAC3-[4-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine
SMILESNCCCN1CCCN(S(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C12H24F3N3O2S/c13-12(14,15)4-1-11-21(19,20)18-8-3-7-17(9-10-18)6-2-5-16/h1-11,16H2
InChIKeyHDIHWVISGVZQGQ-UHFFFAOYSA-N
MW331.40 g/mol
LogP1.02
Rot. Bonds7

About 3-[4-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine

3-[4-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine (PubChem CID 83048279) has the molecular formula C12H24F3N3O2S and a molecular weight of 331.40 g/mol. Its IUPAC name is 3-[4-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine
PubChem CID83048279
Molecular FormulaC12H24F3N3O2S
Molecular Weight331.40 g/mol
Exact Mass331.15
IUPAC Name3-[4-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine
SMILESNCCCN1CCCN(S(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C12H24F3N3O2S/c13-12(14,15)4-1-11-21(19,20)18-8-3-7-17(9-10-18)6-2-5-16/h1-11,16H2
InChIKeyHDIHWVISGVZQGQ-UHFFFAOYSA-N
XLogP1.02
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine?
The IUPAC name of 3-[4-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine (CID 83048279) is 3-[4-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine is NCCCN1CCCN(S(=O)(=O)CCCC(F)(F)F)CC1.
What is the InChIKey of 3-[4-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine?
The InChIKey is HDIHWVISGVZQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F3N3O2S/c13-12(14,15)4-1-11-21(19,20)18-8-3-7-17(9-10-18)6-2-5-16/h1-11,16H2.
What are the key properties of 3-[4-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine?
3-[4-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine has a molecular weight of 331.40 g/mol, XLogP of 1.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine is sourced from PubChem (CID 83048279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).