3-[(2,2,3,3-tetrafluorocyclobutyl)methylsulfonyl]propan-1-amine

C8H13F4NO2S — CID 58684090

IUPAC3-[(2,2,3,3-tetrafluorocyclobutyl)methylsulfonyl]propan-1-amine
SMILESNCCCS(=O)(=O)CC1CC(F)(F)C1(F)F
InChIInChI=1S/C8H13F4NO2S/c9-7(10)4-6(8(7,11)12)5-16(14,15)3-1-2-13/h6H,1-5,13H2
InChIKeyJPTUHPHVNDQHMU-UHFFFAOYSA-N
MW263.26 g/mol
LogP1.04
Rot. Bonds5

About 3-[(2,2,3,3-tetrafluorocyclobutyl)methylsulfonyl]propan-1-amine

3-[(2,2,3,3-tetrafluorocyclobutyl)methylsulfonyl]propan-1-amine (PubChem CID 58684090) has the molecular formula C8H13F4NO2S and a molecular weight of 263.26 g/mol. Its IUPAC name is 3-[(2,2,3,3-tetrafluorocyclobutyl)methylsulfonyl]propan-1-amine.

Molecular Properties

Compound Name3-[(2,2,3,3-tetrafluorocyclobutyl)methylsulfonyl]propan-1-amine
PubChem CID58684090
Molecular FormulaC8H13F4NO2S
Molecular Weight263.26 g/mol
Exact Mass263.06
IUPAC Name3-[(2,2,3,3-tetrafluorocyclobutyl)methylsulfonyl]propan-1-amine
SMILESNCCCS(=O)(=O)CC1CC(F)(F)C1(F)F
InChIInChI=1S/C8H13F4NO2S/c9-7(10)4-6(8(7,11)12)5-16(14,15)3-1-2-13/h6H,1-5,13H2
InChIKeyJPTUHPHVNDQHMU-UHFFFAOYSA-N
XLogP1.04
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,2,3,3-Tetrafluorocyclobutyl)methylsulfinyl]ethanamine
CID 58684782
3-[(2,2,3,3-Tetrafluorocyclobutyl)methylsulfinyl]propan-1-amine
CID 58684989
3-Methyl-4-(3,3,4,4,4-pentafluorobutylsulfonyl)butan-1-amine
CID 142791533
3-Methyl-4-(3,3,3-trifluoropropylsulfonyl)butan-1-amine
CID 142791535
3-Methyl-4-(4,4,5,5,5-pentafluoropentylsulfonyl)butan-1-amine
CID 142791541
3-Methyl-4-(4,4,4-trifluorobutylsulfonyl)butan-1-amine
CID 142791542
1-[3,4,4,4-Tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropan-1-amine
CID 149946556
2-(Tert-butylsulfonylmethyl)-3,3,3-trifluoropropan-1-amine
CID 103372519
3,3,3-Trifluoro-2-(2-methylpropylsulfonylmethyl)propan-1-amine
CID 103372523
2-(Butan-2-ylsulfonylmethyl)-3,3,3-trifluoropropan-1-amine
CID 103372531
2-(Butylsulfonylmethyl)-3,3,3-trifluoropropan-1-amine
CID 103372538
2-(Cyclopentylsulfonylmethyl)-3,3,3-trifluoropropan-1-amine
CID 103372551

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2,3,3-tetrafluorocyclobutyl)methylsulfonyl]propan-1-amine?
The IUPAC name of 3-[(2,2,3,3-tetrafluorocyclobutyl)methylsulfonyl]propan-1-amine (CID 58684090) is 3-[(2,2,3,3-tetrafluorocyclobutyl)methylsulfonyl]propan-1-amine.
What is the SMILES notation for 3-[(2,2,3,3-tetrafluorocyclobutyl)methylsulfonyl]propan-1-amine?
The canonical SMILES for 3-[(2,2,3,3-tetrafluorocyclobutyl)methylsulfonyl]propan-1-amine is NCCCS(=O)(=O)CC1CC(F)(F)C1(F)F.
What is the InChIKey of 3-[(2,2,3,3-tetrafluorocyclobutyl)methylsulfonyl]propan-1-amine?
The InChIKey is JPTUHPHVNDQHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F4NO2S/c9-7(10)4-6(8(7,11)12)5-16(14,15)3-1-2-13/h6H,1-5,13H2.
What are the key properties of 3-[(2,2,3,3-tetrafluorocyclobutyl)methylsulfonyl]propan-1-amine?
3-[(2,2,3,3-tetrafluorocyclobutyl)methylsulfonyl]propan-1-amine has a molecular weight of 263.26 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2,3,3-tetrafluorocyclobutyl)methylsulfonyl]propan-1-amine is sourced from PubChem (CID 58684090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).