4-(fluoromethylsulfonyl)butan-1-amine

C5H12FNO2S — CID 84717333

IUPAC4-(fluoromethylsulfonyl)butan-1-amine
SMILESNCCCCS(=O)(=O)CF
InChIInChI=1S/C5H12FNO2S/c6-5-10(8,9)4-2-1-3-7/h1-5,7H2
InChIKeyXMXXEZCIZZZNPD-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.07
Rot. Bonds5

About 4-(fluoromethylsulfonyl)butan-1-amine

4-(fluoromethylsulfonyl)butan-1-amine (PubChem CID 84717333) has the molecular formula C5H12FNO2S and a molecular weight of 169.22 g/mol. Its IUPAC name is 4-(fluoromethylsulfonyl)butan-1-amine.

Molecular Properties

Compound Name4-(fluoromethylsulfonyl)butan-1-amine
PubChem CID84717333
Molecular FormulaC5H12FNO2S
Molecular Weight169.22 g/mol
Exact Mass169.06
IUPAC Name4-(fluoromethylsulfonyl)butan-1-amine
SMILESNCCCCS(=O)(=O)CF
InChIInChI=1S/C5H12FNO2S/c6-5-10(8,9)4-2-1-3-7/h1-5,7H2
InChIKeyXMXXEZCIZZZNPD-UHFFFAOYSA-N
XLogP0.07
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.07
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

3-(Methylsulfonyl)propan-1-amine
CID 21949286
Methylsulfonylbutylamine
CID 191144
2-Methanesulfonylpropan-1-amine
CID 54446112
3-Methanesulfonylpropan-1-amine hydrochloride
CID 21949285
3-Trifluoromethanesulfonylpropan-1-amine hydrochloride
CID 155822804
4-Methanesulfonyl-butylamine
CID 191145
3-(Ethanesulfonyl)propan-1-amine
CID 21458690
3-Difluoromethanesulfonylpropan-1-amine hydrochloride
CID 155821813
4-(Ammonio)butane-1-sulfonate
CID 88768349
3-Trifluoromethanesulfonylpropan-1-amine
CID 58111722
3-(2,2,2-Trifluoroethylsulfonyl)propan-1-amine
CID 58684065
3-(3-Fluoropropylsulfonyl)propan-1-amine
CID 58684153

Frequently Asked Questions

What is the IUPAC name of 4-(fluoromethylsulfonyl)butan-1-amine?
The IUPAC name of 4-(fluoromethylsulfonyl)butan-1-amine (CID 84717333) is 4-(fluoromethylsulfonyl)butan-1-amine.
What is the SMILES notation for 4-(fluoromethylsulfonyl)butan-1-amine?
The canonical SMILES for 4-(fluoromethylsulfonyl)butan-1-amine is NCCCCS(=O)(=O)CF.
What is the InChIKey of 4-(fluoromethylsulfonyl)butan-1-amine?
The InChIKey is XMXXEZCIZZZNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12FNO2S/c6-5-10(8,9)4-2-1-3-7/h1-5,7H2.
What are the key properties of 4-(fluoromethylsulfonyl)butan-1-amine?
4-(fluoromethylsulfonyl)butan-1-amine has a molecular weight of 169.22 g/mol, XLogP of 0.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(fluoromethylsulfonyl)butan-1-amine is sourced from PubChem (CID 84717333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).