3-(3,3,3-trifluoropropylsulfonyl)butan-1-amine

C7H14F3NO2S — CID 81195047

IUPAC3-(3,3,3-trifluoropropylsulfonyl)butan-1-amine
SMILESCC(CCN)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C7H14F3NO2S/c1-6(2-4-11)14(12,13)5-3-7(8,9)10/h6H,2-5,11H2,1H3
InChIKeyXMRSDNBXWJKILK-UHFFFAOYSA-N
MW233.25 g/mol
LogP1.09
Rot. Bonds5

About 3-(3,3,3-trifluoropropylsulfonyl)butan-1-amine

3-(3,3,3-trifluoropropylsulfonyl)butan-1-amine (PubChem CID 81195047) has the molecular formula C7H14F3NO2S and a molecular weight of 233.25 g/mol. Its IUPAC name is 3-(3,3,3-trifluoropropylsulfonyl)butan-1-amine.

Molecular Properties

Compound Name3-(3,3,3-trifluoropropylsulfonyl)butan-1-amine
PubChem CID81195047
Molecular FormulaC7H14F3NO2S
Molecular Weight233.25 g/mol
Exact Mass233.07
IUPAC Name3-(3,3,3-trifluoropropylsulfonyl)butan-1-amine
SMILESCC(CCN)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C7H14F3NO2S/c1-6(2-4-11)14(12,13)5-3-7(8,9)10/h6H,2-5,11H2,1H3
InChIKeyXMRSDNBXWJKILK-UHFFFAOYSA-N
XLogP1.09
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3,3-trifluoropropylsulfonyl)butan-1-amine?
The IUPAC name of 3-(3,3,3-trifluoropropylsulfonyl)butan-1-amine (CID 81195047) is 3-(3,3,3-trifluoropropylsulfonyl)butan-1-amine.
What is the SMILES notation for 3-(3,3,3-trifluoropropylsulfonyl)butan-1-amine?
The canonical SMILES for 3-(3,3,3-trifluoropropylsulfonyl)butan-1-amine is CC(CCN)S(=O)(=O)CCC(F)(F)F.
What is the InChIKey of 3-(3,3,3-trifluoropropylsulfonyl)butan-1-amine?
The InChIKey is XMRSDNBXWJKILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F3NO2S/c1-6(2-4-11)14(12,13)5-3-7(8,9)10/h6H,2-5,11H2,1H3.
What are the key properties of 3-(3,3,3-trifluoropropylsulfonyl)butan-1-amine?
3-(3,3,3-trifluoropropylsulfonyl)butan-1-amine has a molecular weight of 233.25 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,3-trifluoropropylsulfonyl)butan-1-amine is sourced from PubChem (CID 81195047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).