(2S)-1-methoxy-3-[[6-(4,4,4-trifluorobutoxy)-1,2-benzoxazol-3-yl]amino]propan-2-ol

C15H19F3N2O4 — CID 71432885

IUPAC(2S)-1-methoxy-3-[[6-(4,4,4-trifluorobutoxy)-1,2-benzoxazol-3-yl]amino]propan-2-ol
SMILESCOC[C@@H](O)CNc1noc2cc(OCCCC(F)(F)F)ccc12
InChIInChI=1S/C15H19F3N2O4/c1-22-9-10(21)8-19-14-12-4-3-11(7-13(12)24-20-14)23-6-2-5-15(16,17)18/h3-4,7,10,21H,2,5-6,8-9H2,1H3,(H,19,20)/t10-/m0/s1
InChIKeyRJSVITBPYGZXGP-JTQLQIEISA-N
MW348.32 g/mol
LogP2.97
Rot. Bonds9

About (2S)-1-methoxy-3-[[6-(4,4,4-trifluorobutoxy)-1,2-benzoxazol-3-yl]amino]propan-2-ol

(2S)-1-methoxy-3-[[6-(4,4,4-trifluorobutoxy)-1,2-benzoxazol-3-yl]amino]propan-2-ol (PubChem CID 71432885) has the molecular formula C15H19F3N2O4 and a molecular weight of 348.32 g/mol. Its IUPAC name is (2S)-1-methoxy-3-[[6-(4,4,4-trifluorobutoxy)-1,2-benzoxazol-3-yl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-methoxy-3-[[6-(4,4,4-trifluorobutoxy)-1,2-benzoxazol-3-yl]amino]propan-2-ol
PubChem CID71432885
Molecular FormulaC15H19F3N2O4
Molecular Weight348.32 g/mol
Exact Mass348.13
IUPAC Name(2S)-1-methoxy-3-[[6-(4,4,4-trifluorobutoxy)-1,2-benzoxazol-3-yl]amino]propan-2-ol
SMILESCOC[C@@H](O)CNc1noc2cc(OCCCC(F)(F)F)ccc12
InChIInChI=1S/C15H19F3N2O4/c1-22-9-10(21)8-19-14-12-4-3-11(7-13(12)24-20-14)23-6-2-5-15(16,17)18/h3-4,7,10,21H,2,5-6,8-9H2,1H3,(H,19,20)/t10-/m0/s1
InChIKeyRJSVITBPYGZXGP-JTQLQIEISA-N
XLogP2.97
TPSA76.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (2S)-1-methoxy-3-[[6-(4,4,4-trifluorobutoxy)-1,2-benzoxazol-3-yl]amino]propan-2-ol?
The IUPAC name of (2S)-1-methoxy-3-[[6-(4,4,4-trifluorobutoxy)-1,2-benzoxazol-3-yl]amino]propan-2-ol (CID 71432885) is (2S)-1-methoxy-3-[[6-(4,4,4-trifluorobutoxy)-1,2-benzoxazol-3-yl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1-methoxy-3-[[6-(4,4,4-trifluorobutoxy)-1,2-benzoxazol-3-yl]amino]propan-2-ol?
The canonical SMILES for (2S)-1-methoxy-3-[[6-(4,4,4-trifluorobutoxy)-1,2-benzoxazol-3-yl]amino]propan-2-ol is COC[C@@H](O)CNc1noc2cc(OCCCC(F)(F)F)ccc12.
What is the InChIKey of (2S)-1-methoxy-3-[[6-(4,4,4-trifluorobutoxy)-1,2-benzoxazol-3-yl]amino]propan-2-ol?
The InChIKey is RJSVITBPYGZXGP-JTQLQIEISA-N. The full InChI is InChI=1S/C15H19F3N2O4/c1-22-9-10(21)8-19-14-12-4-3-11(7-13(12)24-20-14)23-6-2-5-15(16,17)18/h3-4,7,10,21H,2,5-6,8-9H2,1H3,(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-1-methoxy-3-[[6-(4,4,4-trifluorobutoxy)-1,2-benzoxazol-3-yl]amino]propan-2-ol?
(2S)-1-methoxy-3-[[6-(4,4,4-trifluorobutoxy)-1,2-benzoxazol-3-yl]amino]propan-2-ol has a molecular weight of 348.32 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methoxy-3-[[6-(4,4,4-trifluorobutoxy)-1,2-benzoxazol-3-yl]amino]propan-2-ol is sourced from PubChem (CID 71432885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).