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

C8H17F2N3O2S — CID 43251278

IUPAC3-[4-(difluoromethylsulfonyl)piperazin-1-yl]propan-1-amine
SMILESNCCCN1CCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C8H17F2N3O2S/c9-8(10)16(14,15)13-6-4-12(5-7-13)3-1-2-11/h8H,1-7,11H2
InChIKeyIWOUANNRLXFJTP-UHFFFAOYSA-N
MW257.31 g/mol
LogP-0.49
Rot. Bonds5

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

3-[4-(difluoromethylsulfonyl)piperazin-1-yl]propan-1-amine (PubChem CID 43251278) has the molecular formula C8H17F2N3O2S and a molecular weight of 257.31 g/mol. Its IUPAC name is 3-[4-(difluoromethylsulfonyl)piperazin-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(difluoromethylsulfonyl)piperazin-1-yl]propan-1-amine
PubChem CID43251278
Molecular FormulaC8H17F2N3O2S
Molecular Weight257.31 g/mol
Exact Mass257.10
IUPAC Name3-[4-(difluoromethylsulfonyl)piperazin-1-yl]propan-1-amine
SMILESNCCCN1CCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C8H17F2N3O2S/c9-8(10)16(14,15)13-6-4-12(5-7-13)3-1-2-11/h8H,1-7,11H2
InChIKeyIWOUANNRLXFJTP-UHFFFAOYSA-N
XLogP-0.49
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4,4-difluoropiperidin-1-yl)ethyl]methanesulfonamide
CID 77059137
1,1,1-trifluoro-N-(2-piperidin-1-ylethyl)methanesulfonamide
CID 20571260
N-[[1-(3-methylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide
CID 69191416
N-[[1-propan-2-yl-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide
CID 70811669
N-[[1-(3,3-dimethylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide
CID 70811729
N-[[1-butan-2-yl-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]-N-ethylmethanesulfonamide
CID 70811745
N-methyl-N-[[1-propan-2-yl-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide
CID 70939957
N-[[1-butan-2-yl-4-(2,2-difluoroethyl)piperazin-2-yl]methyl]-N-ethylmethanesulfonamide
CID 88991615
N-[[4-(2,2-difluoroethyl)-1-propan-2-ylpiperazin-2-yl]methyl]-N-methylmethanesulfonamide
CID 89901783
N-[[4-(2,2-difluoroethyl)-1-propan-2-ylpiperazin-2-yl]methyl]methanesulfonamide
CID 118241722
N-[[4-(2-fluoroethyl)-1-propan-2-ylpiperazin-2-yl]methyl]methanesulfonamide
CID 118241771
N-[[4-(2,2-difluoroethyl)-1-propan-2-ylpiperazin-2-yl]methyl]-N-ethylmethanesulfonamide
CID 121274627

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethylsulfonyl)piperazin-1-yl]propan-1-amine?
The IUPAC name of 3-[4-(difluoromethylsulfonyl)piperazin-1-yl]propan-1-amine (CID 43251278) is 3-[4-(difluoromethylsulfonyl)piperazin-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-(difluoromethylsulfonyl)piperazin-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-(difluoromethylsulfonyl)piperazin-1-yl]propan-1-amine is NCCCN1CCN(S(=O)(=O)C(F)F)CC1.
What is the InChIKey of 3-[4-(difluoromethylsulfonyl)piperazin-1-yl]propan-1-amine?
The InChIKey is IWOUANNRLXFJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17F2N3O2S/c9-8(10)16(14,15)13-6-4-12(5-7-13)3-1-2-11/h8H,1-7,11H2.
What are the key properties of 3-[4-(difluoromethylsulfonyl)piperazin-1-yl]propan-1-amine?
3-[4-(difluoromethylsulfonyl)piperazin-1-yl]propan-1-amine has a molecular weight of 257.31 g/mol, XLogP of -0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethylsulfonyl)piperazin-1-yl]propan-1-amine is sourced from PubChem (CID 43251278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).