(3E)-3-(ethenyliminomethyl)-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol

C10H9F6NO — CID 142157347

IUPAC(3E)-3-(ethenyliminomethyl)-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol
SMILESC=C/C=C(\C=N\C=C)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H9F6NO/c1-3-5-7(6-17-4-2)8(18,9(11,12)13)10(14,15)16/h3-6,18H,1-2H2/b7-5+,17-6+
InChIKeyXRUDMNCFOZMFDT-LCBYHSPGSA-N
MW273.18 g/mol
LogP3.17
Rot. Bonds4

About (3E)-3-(ethenyliminomethyl)-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol

(3E)-3-(ethenyliminomethyl)-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol (PubChem CID 142157347) has the molecular formula C10H9F6NO and a molecular weight of 273.18 g/mol. Its IUPAC name is (3E)-3-(ethenyliminomethyl)-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol.

Molecular Properties

Compound Name(3E)-3-(ethenyliminomethyl)-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol
PubChem CID142157347
Molecular FormulaC10H9F6NO
Molecular Weight273.18 g/mol
Exact Mass273.06
IUPAC Name(3E)-3-(ethenyliminomethyl)-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol
SMILESC=C/C=C(\C=N\C=C)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H9F6NO/c1-3-5-7(6-17-4-2)8(18,9(11,12)13)10(14,15)16/h3-6,18H,1-2H2/b7-5+,17-6+
InChIKeyXRUDMNCFOZMFDT-LCBYHSPGSA-N
XLogP3.17
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.18
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(ethenyliminomethyl)-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol?
The IUPAC name of (3E)-3-(ethenyliminomethyl)-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol (CID 142157347) is (3E)-3-(ethenyliminomethyl)-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol.
What is the SMILES notation for (3E)-3-(ethenyliminomethyl)-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol?
The canonical SMILES for (3E)-3-(ethenyliminomethyl)-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol is C=C/C=C(\C=N\C=C)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (3E)-3-(ethenyliminomethyl)-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol?
The InChIKey is XRUDMNCFOZMFDT-LCBYHSPGSA-N. The full InChI is InChI=1S/C10H9F6NO/c1-3-5-7(6-17-4-2)8(18,9(11,12)13)10(14,15)16/h3-6,18H,1-2H2/b7-5+,17-6+.
What are the key properties of (3E)-3-(ethenyliminomethyl)-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol?
(3E)-3-(ethenyliminomethyl)-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol has a molecular weight of 273.18 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(ethenyliminomethyl)-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol is sourced from PubChem (CID 142157347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).