1,1,1-trifluoro-3-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butylamino]propan-2-ol

C10H18F6N2O2 — CID 2767999

IUPAC1,1,1-trifluoro-3-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butylamino]propan-2-ol
SMILESOC(CNCCCCNCC(O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H18F6N2O2/c11-9(12,13)7(19)5-17-3-1-2-4-18-6-8(20)10(14,15)16/h7-8,17-20H,1-6H2
InChIKeyODDKDYALYCGAFA-UHFFFAOYSA-N
MW312.25 g/mol
LogP0.79
Rot. Bonds9

About 1,1,1-trifluoro-3-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butylamino]propan-2-ol

1,1,1-trifluoro-3-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butylamino]propan-2-ol (PubChem CID 2767999) has the molecular formula C10H18F6N2O2 and a molecular weight of 312.25 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butylamino]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butylamino]propan-2-ol
PubChem CID2767999
Molecular FormulaC10H18F6N2O2
Molecular Weight312.25 g/mol
Exact Mass312.13
IUPAC Name1,1,1-trifluoro-3-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butylamino]propan-2-ol
SMILESOC(CNCCCCNCC(O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H18F6N2O2/c11-9(12,13)7(19)5-17-3-1-2-4-18-6-8(20)10(14,15)16/h7-8,17-20H,1-6H2
InChIKeyODDKDYALYCGAFA-UHFFFAOYSA-N
XLogP0.79
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 50.79
H-Bond Donors ≤ 54
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 1,1,1-trifluoro-3-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butylamino]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butylamino]propan-2-ol (CID 2767999) is 1,1,1-trifluoro-3-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butylamino]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butylamino]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butylamino]propan-2-ol is OC(CNCCCCNCC(O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butylamino]propan-2-ol?
The InChIKey is ODDKDYALYCGAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F6N2O2/c11-9(12,13)7(19)5-17-3-1-2-4-18-6-8(20)10(14,15)16/h7-8,17-20H,1-6H2.
What are the key properties of 1,1,1-trifluoro-3-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butylamino]propan-2-ol?
1,1,1-trifluoro-3-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butylamino]propan-2-ol has a molecular weight of 312.25 g/mol, XLogP of 0.79, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butylamino]propan-2-ol is sourced from PubChem (CID 2767999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).