4-(4,4,4-trifluorobutylsulfonyl)butan-1-amine

C8H16F3NO2S — CID 86696846

IUPAC4-(4,4,4-trifluorobutylsulfonyl)butan-1-amine
SMILESNCCCCS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C8H16F3NO2S/c9-8(10,11)4-3-7-15(13,14)6-2-1-5-12/h1-7,12H2
InChIKeyDTZFGVUUQZWRLM-UHFFFAOYSA-N
MW247.28 g/mol
LogP1.48
Rot. Bonds7

About 4-(4,4,4-trifluorobutylsulfonyl)butan-1-amine

4-(4,4,4-trifluorobutylsulfonyl)butan-1-amine (PubChem CID 86696846) has the molecular formula C8H16F3NO2S and a molecular weight of 247.28 g/mol. Its IUPAC name is 4-(4,4,4-trifluorobutylsulfonyl)butan-1-amine.

Molecular Properties

Compound Name4-(4,4,4-trifluorobutylsulfonyl)butan-1-amine
PubChem CID86696846
Molecular FormulaC8H16F3NO2S
Molecular Weight247.28 g/mol
Exact Mass247.09
IUPAC Name4-(4,4,4-trifluorobutylsulfonyl)butan-1-amine
SMILESNCCCCS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C8H16F3NO2S/c9-8(10,11)4-3-7-15(13,14)6-2-1-5-12/h1-7,12H2
InChIKeyDTZFGVUUQZWRLM-UHFFFAOYSA-N
XLogP1.48
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Aminoethanesulfonyl)-1,1,1-trifluoroethane hydrochloride
CID 122156693
3-Trifluoromethanesulfonylpropan-1-amine hydrochloride
CID 155822804
3-Difluoromethanesulfonylpropan-1-amine hydrochloride
CID 155821813
3-(4,4,5,5,5-Pentafluoropentylsulfonyl)butan-1-amine
CID 57320744
3-Trifluoromethanesulfonylpropan-1-amine
CID 58111722
3-(2,2,2-Trifluoroethylsulfonyl)propan-1-amine
CID 58684065
3-(3,3,3-Trifluoropropylsulfinyl)propan-1-amine
CID 58684096
3-(3-Fluoropropylsulfonyl)propan-1-amine
CID 58684153
3-(2,2,2-Trifluoroethylsulfinyl)propan-1-amine
CID 58684156
3-(4-Fluorobutylsulfonyl)propan-1-amine
CID 58684230
2-(4,4,4-Trifluorobutylsulfonyl)ethanamine
CID 58684282
2-(4-Fluorobutylsulfonyl)ethanamine
CID 58684295

Frequently Asked Questions

What is the IUPAC name of 4-(4,4,4-trifluorobutylsulfonyl)butan-1-amine?
The IUPAC name of 4-(4,4,4-trifluorobutylsulfonyl)butan-1-amine (CID 86696846) is 4-(4,4,4-trifluorobutylsulfonyl)butan-1-amine.
What is the SMILES notation for 4-(4,4,4-trifluorobutylsulfonyl)butan-1-amine?
The canonical SMILES for 4-(4,4,4-trifluorobutylsulfonyl)butan-1-amine is NCCCCS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 4-(4,4,4-trifluorobutylsulfonyl)butan-1-amine?
The InChIKey is DTZFGVUUQZWRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3NO2S/c9-8(10,11)4-3-7-15(13,14)6-2-1-5-12/h1-7,12H2.
What are the key properties of 4-(4,4,4-trifluorobutylsulfonyl)butan-1-amine?
4-(4,4,4-trifluorobutylsulfonyl)butan-1-amine has a molecular weight of 247.28 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,4-trifluorobutylsulfonyl)butan-1-amine is sourced from PubChem (CID 86696846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).