1-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]propan-2-ol

C11H22F3NO3S — CID 88547182

IUPAC1-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]propan-2-ol
SMILESCC(O)CNCCCCS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C11H22F3NO3S/c1-10(16)9-15-6-2-3-7-19(17,18)8-4-5-11(12,13)14/h10,15-16H,2-9H2,1H3
InChIKeyXKIXSIVAPKQVPP-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.49
Rot. Bonds10

About 1-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]propan-2-ol

1-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]propan-2-ol (PubChem CID 88547182) has the molecular formula C11H22F3NO3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 1-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]propan-2-ol.

Molecular Properties

Compound Name1-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]propan-2-ol
PubChem CID88547182
Molecular FormulaC11H22F3NO3S
Molecular Weight305.36 g/mol
Exact Mass305.13
IUPAC Name1-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]propan-2-ol
SMILESCC(O)CNCCCCS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C11H22F3NO3S/c1-10(16)9-15-6-2-3-7-19(17,18)8-4-5-11(12,13)14/h10,15-16H,2-9H2,1H3
InChIKeyXKIXSIVAPKQVPP-UHFFFAOYSA-N
XLogP1.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.49
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-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]propan-2-ol?
The IUPAC name of 1-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]propan-2-ol (CID 88547182) is 1-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]propan-2-ol.
What is the SMILES notation for 1-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]propan-2-ol?
The canonical SMILES for 1-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]propan-2-ol is CC(O)CNCCCCS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 1-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]propan-2-ol?
The InChIKey is XKIXSIVAPKQVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F3NO3S/c1-10(16)9-15-6-2-3-7-19(17,18)8-4-5-11(12,13)14/h10,15-16H,2-9H2,1H3.
What are the key properties of 1-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]propan-2-ol?
1-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]propan-2-ol has a molecular weight of 305.36 g/mol, XLogP of 1.49, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]propan-2-ol is sourced from PubChem (CID 88547182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).