4-(5,5,5-trifluoropentylsulfonyl)butan-2-amine

C9H18F3NO2S — CID 141321219

IUPAC4-(5,5,5-trifluoropentylsulfonyl)butan-2-amine
SMILESCC(N)CCS(=O)(=O)CCCCC(F)(F)F
InChIInChI=1S/C9H18F3NO2S/c1-8(13)4-7-16(14,15)6-3-2-5-9(10,11)12/h8H,2-7,13H2,1H3
InChIKeyFKUZQYXTSGJKIF-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.87
Rot. Bonds7

About 4-(5,5,5-trifluoropentylsulfonyl)butan-2-amine

4-(5,5,5-trifluoropentylsulfonyl)butan-2-amine (PubChem CID 141321219) has the molecular formula C9H18F3NO2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 4-(5,5,5-trifluoropentylsulfonyl)butan-2-amine.

Molecular Properties

Compound Name4-(5,5,5-trifluoropentylsulfonyl)butan-2-amine
PubChem CID141321219
Molecular FormulaC9H18F3NO2S
Molecular Weight261.31 g/mol
Exact Mass261.10
IUPAC Name4-(5,5,5-trifluoropentylsulfonyl)butan-2-amine
SMILESCC(N)CCS(=O)(=O)CCCCC(F)(F)F
InChIInChI=1S/C9H18F3NO2S/c1-8(13)4-7-16(14,15)6-3-2-5-9(10,11)12/h8H,2-7,13H2,1H3
InChIKeyFKUZQYXTSGJKIF-UHFFFAOYSA-N
XLogP1.87
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.87
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

N-methyl-3-[(4,4,5,5,5-pentafluoropentyl)sulphonyl]propane-1-amine
CID 15542255
1,1,1,2,2-pentafluoro-N-methyl-5-propylsulfonylpentan-3-amine
CID 21714872
3-(4,4,5,5,5-Pentafluoropentylsulfonyl)butan-1-amine
CID 57320744
3-(2,2,2-Trifluoroethylsulfonyl)propan-1-amine
CID 58684065
2-(4,4,4-Trifluorobutylsulfonyl)ethanamine
CID 58684282
3-(4,4,4-Trifluorobutylsulfonyl)propan-1-amine
CID 58684401
3-(2,2-Difluoroethylsulfonyl)propan-1-amine
CID 58684666
2-(3,3,3-Trifluoropropylsulfonyl)ethanamine
CID 58684689
3-(3,3,3-Trifluoropropylsulfonyl)propan-1-amine
CID 58685040
1-(2,2,2-Trifluoroethylsulfonyl)propan-2-amine
CID 81190027
4-(3,3,3-Trifluoropropylsulfonyl)butan-2-amine
CID 81194635
4-(3,3,3-Trifluoropropylsulfinyl)butan-2-amine
CID 81194779

Frequently Asked Questions

What is the IUPAC name of 4-(5,5,5-trifluoropentylsulfonyl)butan-2-amine?
The IUPAC name of 4-(5,5,5-trifluoropentylsulfonyl)butan-2-amine (CID 141321219) is 4-(5,5,5-trifluoropentylsulfonyl)butan-2-amine.
What is the SMILES notation for 4-(5,5,5-trifluoropentylsulfonyl)butan-2-amine?
The canonical SMILES for 4-(5,5,5-trifluoropentylsulfonyl)butan-2-amine is CC(N)CCS(=O)(=O)CCCCC(F)(F)F.
What is the InChIKey of 4-(5,5,5-trifluoropentylsulfonyl)butan-2-amine?
The InChIKey is FKUZQYXTSGJKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NO2S/c1-8(13)4-7-16(14,15)6-3-2-5-9(10,11)12/h8H,2-7,13H2,1H3.
What are the key properties of 4-(5,5,5-trifluoropentylsulfonyl)butan-2-amine?
4-(5,5,5-trifluoropentylsulfonyl)butan-2-amine has a molecular weight of 261.31 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5,5-trifluoropentylsulfonyl)butan-2-amine is sourced from PubChem (CID 141321219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).