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

C11H22F3NO3S — CID 86696837

IUPAC(2S)-1-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]propan-2-ol
SMILESC[C@H](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/t10-/m0/s1
InChIKeyXKIXSIVAPKQVPP-JTQLQIEISA-N
MW305.36 g/mol
LogP1.49
Rot. Bonds10

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

(2S)-1-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]propan-2-ol (PubChem CID 86696837) has the molecular formula C11H22F3NO3S and a molecular weight of 305.36 g/mol. Its IUPAC name is (2S)-1-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]propan-2-ol
PubChem CID86696837
Molecular FormulaC11H22F3NO3S
Molecular Weight305.36 g/mol
Exact Mass305.13
IUPAC Name(2S)-1-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]propan-2-ol
SMILESC[C@H](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/t10-/m0/s1
InChIKeyXKIXSIVAPKQVPP-JTQLQIEISA-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'}

Analyze (2S)-1-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]propan-2-ol?
The IUPAC name of (2S)-1-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]propan-2-ol (CID 86696837) is (2S)-1-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]propan-2-ol.
What is the SMILES notation for (2S)-1-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]propan-2-ol?
The canonical SMILES for (2S)-1-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]propan-2-ol is C[C@H](O)CNCCCCS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of (2S)-1-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]propan-2-ol?
The InChIKey is XKIXSIVAPKQVPP-JTQLQIEISA-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/t10-/m0/s1.
What are the key properties of (2S)-1-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]propan-2-ol?
(2S)-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 (2S)-1-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]propan-2-ol is sourced from PubChem (CID 86696837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).