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

C20H19F6NO2 — CID 10295554

IUPAC1,1,1,3,3,3-hexafluoro-2-[4-[(Z)-N-phenylmethoxy-C-propylcarbonimidoyl]phenyl]propan-2-ol
SMILESCCC/C(=N/OCc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C20H19F6NO2/c1-2-6-17(27-29-13-14-7-4-3-5-8-14)15-9-11-16(12-10-15)18(28,19(21,22)23)20(24,25)26/h3-5,7-12,28H,2,6,13H2,1H3/b27-17-
InChIKeyPHRZIHYBHJCTIR-PKAZHMFMSA-N
MW419.37 g/mol
LogP5.72
Rot. Bonds7

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

1,1,1,3,3,3-hexafluoro-2-[4-[(Z)-N-phenylmethoxy-C-propylcarbonimidoyl]phenyl]propan-2-ol (PubChem CID 10295554) has the molecular formula C20H19F6NO2 and a molecular weight of 419.37 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[4-[(Z)-N-phenylmethoxy-C-propylcarbonimidoyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[4-[(Z)-N-phenylmethoxy-C-propylcarbonimidoyl]phenyl]propan-2-ol
PubChem CID10295554
Molecular FormulaC20H19F6NO2
Molecular Weight419.37 g/mol
Exact Mass419.13
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[4-[(Z)-N-phenylmethoxy-C-propylcarbonimidoyl]phenyl]propan-2-ol
SMILESCCC/C(=N/OCc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C20H19F6NO2/c1-2-6-17(27-29-13-14-7-4-3-5-8-14)15-9-11-16(12-10-15)18(28,19(21,22)23)20(24,25)26/h3-5,7-12,28H,2,6,13H2,1H3/b27-17-
InChIKeyPHRZIHYBHJCTIR-PKAZHMFMSA-N
XLogP5.72
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.37
LogP ≤ 55.72
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-phenylmethoxy-C-propylcarbonimidoyl]phenyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[(Z)-N-phenylmethoxy-C-propylcarbonimidoyl]phenyl]propan-2-ol (CID 10295554) is 1,1,1,3,3,3-hexafluoro-2-[4-[(Z)-N-phenylmethoxy-C-propylcarbonimidoyl]phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[4-[(Z)-N-phenylmethoxy-C-propylcarbonimidoyl]phenyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[4-[(Z)-N-phenylmethoxy-C-propylcarbonimidoyl]phenyl]propan-2-ol is CCC/C(=N/OCc1ccccc1)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-phenylmethoxy-C-propylcarbonimidoyl]phenyl]propan-2-ol?
The InChIKey is PHRZIHYBHJCTIR-PKAZHMFMSA-N. The full InChI is InChI=1S/C20H19F6NO2/c1-2-6-17(27-29-13-14-7-4-3-5-8-14)15-9-11-16(12-10-15)18(28,19(21,22)23)20(24,25)26/h3-5,7-12,28H,2,6,13H2,1H3/b27-17-.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[4-[(Z)-N-phenylmethoxy-C-propylcarbonimidoyl]phenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[4-[(Z)-N-phenylmethoxy-C-propylcarbonimidoyl]phenyl]propan-2-ol has a molecular weight of 419.37 g/mol, XLogP of 5.72, 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-phenylmethoxy-C-propylcarbonimidoyl]phenyl]propan-2-ol is sourced from PubChem (CID 10295554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).