4,4,4-trifluoro-N-[2-(propan-2-ylamino)ethyl]butane-1-sulfonamide

C9H19F3N2O2S — CID 83058796

IUPAC4,4,4-trifluoro-N-[2-(propan-2-ylamino)ethyl]butane-1-sulfonamide
SMILESCC(C)NCCNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H19F3N2O2S/c1-8(2)13-5-6-14-17(15,16)7-3-4-9(10,11)12/h8,13-14H,3-7H2,1-2H3
InChIKeyKKCBHACVORCMOI-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.25
Rot. Bonds8

About 4,4,4-trifluoro-N-[2-(propan-2-ylamino)ethyl]butane-1-sulfonamide

4,4,4-trifluoro-N-[2-(propan-2-ylamino)ethyl]butane-1-sulfonamide (PubChem CID 83058796) has the molecular formula C9H19F3N2O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[2-(propan-2-ylamino)ethyl]butane-1-sulfonamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[2-(propan-2-ylamino)ethyl]butane-1-sulfonamide
PubChem CID83058796
Molecular FormulaC9H19F3N2O2S
Molecular Weight276.32 g/mol
Exact Mass276.11
IUPAC Name4,4,4-trifluoro-N-[2-(propan-2-ylamino)ethyl]butane-1-sulfonamide
SMILESCC(C)NCCNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H19F3N2O2S/c1-8(2)13-5-6-14-17(15,16)7-3-4-9(10,11)12/h8,13-14H,3-7H2,1-2H3
InChIKeyKKCBHACVORCMOI-UHFFFAOYSA-N
XLogP1.25
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4,4,4-trifluoro-N-[2-(propan-2-ylamino)ethyl]butane-1-sulfonamide?
The IUPAC name of 4,4,4-trifluoro-N-[2-(propan-2-ylamino)ethyl]butane-1-sulfonamide (CID 83058796) is 4,4,4-trifluoro-N-[2-(propan-2-ylamino)ethyl]butane-1-sulfonamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[2-(propan-2-ylamino)ethyl]butane-1-sulfonamide?
The canonical SMILES for 4,4,4-trifluoro-N-[2-(propan-2-ylamino)ethyl]butane-1-sulfonamide is CC(C)NCCNS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-N-[2-(propan-2-ylamino)ethyl]butane-1-sulfonamide?
The InChIKey is KKCBHACVORCMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19F3N2O2S/c1-8(2)13-5-6-14-17(15,16)7-3-4-9(10,11)12/h8,13-14H,3-7H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-N-[2-(propan-2-ylamino)ethyl]butane-1-sulfonamide?
4,4,4-trifluoro-N-[2-(propan-2-ylamino)ethyl]butane-1-sulfonamide has a molecular weight of 276.32 g/mol, XLogP of 1.25, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[2-(propan-2-ylamino)ethyl]butane-1-sulfonamide is sourced from PubChem (CID 83058796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).