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

C9H19F2N3O2S — CID 43251465

IUPAC3-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine
SMILESNCCCN1CCCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C9H19F2N3O2S/c10-9(11)17(15,16)14-6-2-5-13(7-8-14)4-1-3-12/h9H,1-8,12H2
InChIKeyJIHQDKHBXFNJOA-UHFFFAOYSA-N
MW271.33 g/mol
LogP-0.10
Rot. Bonds5

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

3-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine (PubChem CID 43251465) has the molecular formula C9H19F2N3O2S and a molecular weight of 271.33 g/mol. Its IUPAC name is 3-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine
PubChem CID43251465
Molecular FormulaC9H19F2N3O2S
Molecular Weight271.33 g/mol
Exact Mass271.12
IUPAC Name3-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine
SMILESNCCCN1CCCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C9H19F2N3O2S/c10-9(11)17(15,16)14-6-2-5-13(7-8-14)4-1-3-12/h9H,1-8,12H2
InChIKeyJIHQDKHBXFNJOA-UHFFFAOYSA-N
XLogP-0.10
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-Methylsulfonyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane
CID 90298056
4-methyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide
CID 156294138
1-(Trifluoromethylsulfonyl)-1,4,7,11,14-pentazacycloheptadecane
CID 175452363
1-(Difluoromethylsulfonyl)-1,4-diazepane
CID 28606474
3-[4-(Difluoromethylsulfonyl)piperazin-1-yl]propan-1-amine
CID 43251278
2-[4-(Difluoromethylsulfonyl)-1,4-diazepan-1-yl]ethanamine
CID 43252244
4-[4-(Difluoromethylsulfonyl)-1,4-diazepan-1-yl]butan-1-amine
CID 43252285
3-[4-(Difluoromethylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-amine
CID 43252320
5-[4-(Difluoromethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine
CID 43252342
3-[4-(Difluoromethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine
CID 43252362
1-(Trifluoromethylsulfonyl)-1,4-diazepane
CID 43361738
1,1-difluoro-N-(3-piperazin-1-ylpropyl)methanesulfonamide
CID 43443244

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine?
The IUPAC name of 3-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine (CID 43251465) is 3-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine is NCCCN1CCCN(S(=O)(=O)C(F)F)CC1.
What is the InChIKey of 3-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine?
The InChIKey is JIHQDKHBXFNJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19F2N3O2S/c10-9(11)17(15,16)14-6-2-5-13(7-8-14)4-1-3-12/h9H,1-8,12H2.
What are the key properties of 3-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine?
3-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine has a molecular weight of 271.33 g/mol, XLogP of -0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine is sourced from PubChem (CID 43251465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).