4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]butan-2-amine

C9H18F3NO3S — CID 81195850

IUPAC4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]butan-2-amine
SMILESCC(N)CCS(=O)(=O)CCCOCC(F)(F)F
InChIInChI=1S/C9H18F3NO3S/c1-8(13)3-6-17(14,15)5-2-4-16-7-9(10,11)12/h8H,2-7,13H2,1H3
InChIKeyLJZQLBGNXXXIFF-UHFFFAOYSA-N
MW277.31 g/mol
LogP1.11
Rot. Bonds8

About 4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]butan-2-amine

4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]butan-2-amine (PubChem CID 81195850) has the molecular formula C9H18F3NO3S and a molecular weight of 277.31 g/mol. Its IUPAC name is 4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]butan-2-amine.

Molecular Properties

Compound Name4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]butan-2-amine
PubChem CID81195850
Molecular FormulaC9H18F3NO3S
Molecular Weight277.31 g/mol
Exact Mass277.10
IUPAC Name4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]butan-2-amine
SMILESCC(N)CCS(=O)(=O)CCCOCC(F)(F)F
InChIInChI=1S/C9H18F3NO3S/c1-8(13)3-6-17(14,15)5-2-4-16-7-9(10,11)12/h8H,2-7,13H2,1H3
InChIKeyLJZQLBGNXXXIFF-UHFFFAOYSA-N
XLogP1.11
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 51.11
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-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]butan-2-amine?
The IUPAC name of 4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]butan-2-amine (CID 81195850) is 4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]butan-2-amine.
What is the SMILES notation for 4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]butan-2-amine?
The canonical SMILES for 4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]butan-2-amine is CC(N)CCS(=O)(=O)CCCOCC(F)(F)F.
What is the InChIKey of 4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]butan-2-amine?
The InChIKey is LJZQLBGNXXXIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NO3S/c1-8(13)3-6-17(14,15)5-2-4-16-7-9(10,11)12/h8H,2-7,13H2,1H3.
What are the key properties of 4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]butan-2-amine?
4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]butan-2-amine has a molecular weight of 277.31 g/mol, XLogP of 1.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]butan-2-amine is sourced from PubChem (CID 81195850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).