4-[4-(difluoromethylsulfonyl)piperazin-1-yl]butan-1-amine

C9H19F2N3O2S — CID 43252267

IUPAC4-[4-(difluoromethylsulfonyl)piperazin-1-yl]butan-1-amine
SMILESNCCCCN1CCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C9H19F2N3O2S/c10-9(11)17(15,16)14-7-5-13(6-8-14)4-2-1-3-12/h9H,1-8,12H2
InChIKeyCZERTQQNHKXFFP-UHFFFAOYSA-N
MW271.33 g/mol
LogP-0.10
Rot. Bonds6

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

4-[4-(difluoromethylsulfonyl)piperazin-1-yl]butan-1-amine (PubChem CID 43252267) has the molecular formula C9H19F2N3O2S and a molecular weight of 271.33 g/mol. Its IUPAC name is 4-[4-(difluoromethylsulfonyl)piperazin-1-yl]butan-1-amine.

Molecular Properties

Compound Name4-[4-(difluoromethylsulfonyl)piperazin-1-yl]butan-1-amine
PubChem CID43252267
Molecular FormulaC9H19F2N3O2S
Molecular Weight271.33 g/mol
Exact Mass271.12
IUPAC Name4-[4-(difluoromethylsulfonyl)piperazin-1-yl]butan-1-amine
SMILESNCCCCN1CCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C9H19F2N3O2S/c10-9(11)17(15,16)14-7-5-13(6-8-14)4-2-1-3-12/h9H,1-8,12H2
InChIKeyCZERTQQNHKXFFP-UHFFFAOYSA-N
XLogP-0.10
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethylsulfonyl)piperazin-1-yl]butan-1-amine?
The IUPAC name of 4-[4-(difluoromethylsulfonyl)piperazin-1-yl]butan-1-amine (CID 43252267) is 4-[4-(difluoromethylsulfonyl)piperazin-1-yl]butan-1-amine.
What is the SMILES notation for 4-[4-(difluoromethylsulfonyl)piperazin-1-yl]butan-1-amine?
The canonical SMILES for 4-[4-(difluoromethylsulfonyl)piperazin-1-yl]butan-1-amine is NCCCCN1CCN(S(=O)(=O)C(F)F)CC1.
What is the InChIKey of 4-[4-(difluoromethylsulfonyl)piperazin-1-yl]butan-1-amine?
The InChIKey is CZERTQQNHKXFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19F2N3O2S/c10-9(11)17(15,16)14-7-5-13(6-8-14)4-2-1-3-12/h9H,1-8,12H2.
What are the key properties of 4-[4-(difluoromethylsulfonyl)piperazin-1-yl]butan-1-amine?
4-[4-(difluoromethylsulfonyl)piperazin-1-yl]butan-1-amine has a molecular weight of 271.33 g/mol, XLogP of -0.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethylsulfonyl)piperazin-1-yl]butan-1-amine is sourced from PubChem (CID 43252267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).