1,1,1,3,3,3-hexafluoro-2-[3-methoxy-4-(prop-2-ynylamino)phenyl]propan-2-ol

C13H11F6NO2 — CID 171616327

IUPAC1,1,1,3,3,3-hexafluoro-2-[3-methoxy-4-(prop-2-ynylamino)phenyl]propan-2-ol
SMILESC#CCNc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1OC
InChIInChI=1S/C13H11F6NO2/c1-3-6-20-9-5-4-8(7-10(9)22-2)11(21,12(14,15)16)13(17,18)19/h1,4-5,7,20-21H,6H2,2H3
InChIKeyPQPZFYQQWBJEHZ-UHFFFAOYSA-N
MW327.22 g/mol
LogP3.05
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoro-2-[3-methoxy-4-(prop-2-ynylamino)phenyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[3-methoxy-4-(prop-2-ynylamino)phenyl]propan-2-ol (PubChem CID 171616327) has the molecular formula C13H11F6NO2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[3-methoxy-4-(prop-2-ynylamino)phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[3-methoxy-4-(prop-2-ynylamino)phenyl]propan-2-ol
PubChem CID171616327
Molecular FormulaC13H11F6NO2
Molecular Weight327.22 g/mol
Exact Mass327.07
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[3-methoxy-4-(prop-2-ynylamino)phenyl]propan-2-ol
SMILESC#CCNc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1OC
InChIInChI=1S/C13H11F6NO2/c1-3-6-20-9-5-4-8(7-10(9)22-2)11(21,12(14,15)16)13(17,18)19/h1,4-5,7,20-21H,6H2,2H3
InChIKeyPQPZFYQQWBJEHZ-UHFFFAOYSA-N
XLogP3.05
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[3-methoxy-4-(prop-2-ynylamino)phenyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[3-methoxy-4-(prop-2-ynylamino)phenyl]propan-2-ol (CID 171616327) is 1,1,1,3,3,3-hexafluoro-2-[3-methoxy-4-(prop-2-ynylamino)phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[3-methoxy-4-(prop-2-ynylamino)phenyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[3-methoxy-4-(prop-2-ynylamino)phenyl]propan-2-ol is C#CCNc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1OC.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[3-methoxy-4-(prop-2-ynylamino)phenyl]propan-2-ol?
The InChIKey is PQPZFYQQWBJEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F6NO2/c1-3-6-20-9-5-4-8(7-10(9)22-2)11(21,12(14,15)16)13(17,18)19/h1,4-5,7,20-21H,6H2,2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[3-methoxy-4-(prop-2-ynylamino)phenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[3-methoxy-4-(prop-2-ynylamino)phenyl]propan-2-ol has a molecular weight of 327.22 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[3-methoxy-4-(prop-2-ynylamino)phenyl]propan-2-ol is sourced from PubChem (CID 171616327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).