1-[3-(3,3,3-trifluoropropylsulfonyl)propylamino]butan-2-ol

C10H20F3NO3S — CID 123736657

IUPAC1-[3-(3,3,3-trifluoropropylsulfonyl)propylamino]butan-2-ol
SMILESCCC(O)CNCCCS(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C10H20F3NO3S/c1-2-9(15)8-14-5-3-6-18(16,17)7-4-10(11,12)13/h9,14-15H,2-8H2,1H3
InChIKeyUNZWCRGGUQZJJG-UHFFFAOYSA-N
MW291.34 g/mol
LogP1.10
Rot. Bonds9

About 1-[3-(3,3,3-trifluoropropylsulfonyl)propylamino]butan-2-ol

1-[3-(3,3,3-trifluoropropylsulfonyl)propylamino]butan-2-ol (PubChem CID 123736657) has the molecular formula C10H20F3NO3S and a molecular weight of 291.34 g/mol. Its IUPAC name is 1-[3-(3,3,3-trifluoropropylsulfonyl)propylamino]butan-2-ol.

Molecular Properties

Compound Name1-[3-(3,3,3-trifluoropropylsulfonyl)propylamino]butan-2-ol
PubChem CID123736657
Molecular FormulaC10H20F3NO3S
Molecular Weight291.34 g/mol
Exact Mass291.11
IUPAC Name1-[3-(3,3,3-trifluoropropylsulfonyl)propylamino]butan-2-ol
SMILESCCC(O)CNCCCS(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C10H20F3NO3S/c1-2-9(15)8-14-5-3-6-18(16,17)7-4-10(11,12)13/h9,14-15H,2-8H2,1H3
InChIKeyUNZWCRGGUQZJJG-UHFFFAOYSA-N
XLogP1.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,3,3-trifluoropropylsulfonyl)propylamino]butan-2-ol?
The IUPAC name of 1-[3-(3,3,3-trifluoropropylsulfonyl)propylamino]butan-2-ol (CID 123736657) is 1-[3-(3,3,3-trifluoropropylsulfonyl)propylamino]butan-2-ol.
What is the SMILES notation for 1-[3-(3,3,3-trifluoropropylsulfonyl)propylamino]butan-2-ol?
The canonical SMILES for 1-[3-(3,3,3-trifluoropropylsulfonyl)propylamino]butan-2-ol is CCC(O)CNCCCS(=O)(=O)CCC(F)(F)F.
What is the InChIKey of 1-[3-(3,3,3-trifluoropropylsulfonyl)propylamino]butan-2-ol?
The InChIKey is UNZWCRGGUQZJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20F3NO3S/c1-2-9(15)8-14-5-3-6-18(16,17)7-4-10(11,12)13/h9,14-15H,2-8H2,1H3.
What are the key properties of 1-[3-(3,3,3-trifluoropropylsulfonyl)propylamino]butan-2-ol?
1-[3-(3,3,3-trifluoropropylsulfonyl)propylamino]butan-2-ol has a molecular weight of 291.34 g/mol, XLogP of 1.10, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,3,3-trifluoropropylsulfonyl)propylamino]butan-2-ol is sourced from PubChem (CID 123736657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).