3-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]butan-1-amine

C9H18F3NO3S — CID 81193591

IUPAC3-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]butan-1-amine
SMILESCC(CCN)S(=O)(=O)CCCOCC(F)(F)F
InChIInChI=1S/C9H18F3NO3S/c1-8(3-4-13)17(14,15)6-2-5-16-7-9(10,11)12/h8H,2-7,13H2,1H3
InChIKeyXSMRLWBFZSIDLP-UHFFFAOYSA-N
MW277.31 g/mol
LogP1.11
Rot. Bonds8

About 3-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]butan-1-amine

3-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]butan-1-amine (PubChem CID 81193591) has the molecular formula C9H18F3NO3S and a molecular weight of 277.31 g/mol. Its IUPAC name is 3-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]butan-1-amine.

Molecular Properties

Compound Name3-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]butan-1-amine
PubChem CID81193591
Molecular FormulaC9H18F3NO3S
Molecular Weight277.31 g/mol
Exact Mass277.10
IUPAC Name3-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]butan-1-amine
SMILESCC(CCN)S(=O)(=O)CCCOCC(F)(F)F
InChIInChI=1S/C9H18F3NO3S/c1-8(3-4-13)17(14,15)6-2-5-16-7-9(10,11)12/h8H,2-7,13H2,1H3
InChIKeyXSMRLWBFZSIDLP-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 3-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]butan-1-amine?
The IUPAC name of 3-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]butan-1-amine (CID 81193591) is 3-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]butan-1-amine.
What is the SMILES notation for 3-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]butan-1-amine?
The canonical SMILES for 3-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]butan-1-amine is CC(CCN)S(=O)(=O)CCCOCC(F)(F)F.
What is the InChIKey of 3-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]butan-1-amine?
The InChIKey is XSMRLWBFZSIDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NO3S/c1-8(3-4-13)17(14,15)6-2-5-16-7-9(10,11)12/h8H,2-7,13H2,1H3.
What are the key properties of 3-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]butan-1-amine?
3-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]butan-1-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 3-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]butan-1-amine is sourced from PubChem (CID 81193591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).