1,1,1,3,3,3-hexafluoro-2-[4-[(Z)-N-(2-methylpropoxy)-C-propylcarbonimidoyl]phenyl]propan-2-ol

C17H21F6NO2 — CID 10293450

IUPAC1,1,1,3,3,3-hexafluoro-2-[4-[(Z)-N-(2-methylpropoxy)-C-propylcarbonimidoyl]phenyl]propan-2-ol
SMILESCCC/C(=N/OCC(C)C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C17H21F6NO2/c1-4-5-14(24-26-10-11(2)3)12-6-8-13(9-7-12)15(25,16(18,19)20)17(21,22)23/h6-9,11,25H,4-5,10H2,1-3H3/b24-14-
InChIKeyGAKMXTUBYQWWMC-OYKKKHCWSA-N
MW385.35 g/mol
LogP5.18
Rot. Bonds7

About 1,1,1,3,3,3-hexafluoro-2-[4-[(Z)-N-(2-methylpropoxy)-C-propylcarbonimidoyl]phenyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[4-[(Z)-N-(2-methylpropoxy)-C-propylcarbonimidoyl]phenyl]propan-2-ol (PubChem CID 10293450) has the molecular formula C17H21F6NO2 and a molecular weight of 385.35 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[4-[(Z)-N-(2-methylpropoxy)-C-propylcarbonimidoyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[4-[(Z)-N-(2-methylpropoxy)-C-propylcarbonimidoyl]phenyl]propan-2-ol
PubChem CID10293450
Molecular FormulaC17H21F6NO2
Molecular Weight385.35 g/mol
Exact Mass385.15
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[4-[(Z)-N-(2-methylpropoxy)-C-propylcarbonimidoyl]phenyl]propan-2-ol
SMILESCCC/C(=N/OCC(C)C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C17H21F6NO2/c1-4-5-14(24-26-10-11(2)3)12-6-8-13(9-7-12)15(25,16(18,19)20)17(21,22)23/h6-9,11,25H,4-5,10H2,1-3H3/b24-14-
InChIKeyGAKMXTUBYQWWMC-OYKKKHCWSA-N
XLogP5.18
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.35
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_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-[4-[(Z)-N-(2-methylpropoxy)-C-propylcarbonimidoyl]phenyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[(Z)-N-(2-methylpropoxy)-C-propylcarbonimidoyl]phenyl]propan-2-ol (CID 10293450) is 1,1,1,3,3,3-hexafluoro-2-[4-[(Z)-N-(2-methylpropoxy)-C-propylcarbonimidoyl]phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[4-[(Z)-N-(2-methylpropoxy)-C-propylcarbonimidoyl]phenyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[4-[(Z)-N-(2-methylpropoxy)-C-propylcarbonimidoyl]phenyl]propan-2-ol is CCC/C(=N/OCC(C)C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[4-[(Z)-N-(2-methylpropoxy)-C-propylcarbonimidoyl]phenyl]propan-2-ol?
The InChIKey is GAKMXTUBYQWWMC-OYKKKHCWSA-N. The full InChI is InChI=1S/C17H21F6NO2/c1-4-5-14(24-26-10-11(2)3)12-6-8-13(9-7-12)15(25,16(18,19)20)17(21,22)23/h6-9,11,25H,4-5,10H2,1-3H3/b24-14-.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[4-[(Z)-N-(2-methylpropoxy)-C-propylcarbonimidoyl]phenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[4-[(Z)-N-(2-methylpropoxy)-C-propylcarbonimidoyl]phenyl]propan-2-ol has a molecular weight of 385.35 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 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-[4-[(Z)-N-(2-methylpropoxy)-C-propylcarbonimidoyl]phenyl]propan-2-ol is sourced from PubChem (CID 10293450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).