(E)-3,3,3-trifluoro-1-phenyl-1-(propan-2-ylideneamino)prop-1-en-2-ol

C12H12F3NO — CID 132542565

IUPAC(E)-3,3,3-trifluoro-1-phenyl-1-(propan-2-ylideneamino)prop-1-en-2-ol
SMILESCC(C)=N/C(=C(/O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H12F3NO/c1-8(2)16-10(11(17)12(13,14)15)9-6-4-3-5-7-9/h3-7,17H,1-2H3/b11-10+
InChIKeyDCJNKLRFLJEMHV-ZHACJKMWSA-N
MW243.23 g/mol
LogP3.96
Rot. Bonds2

About (E)-3,3,3-trifluoro-1-phenyl-1-(propan-2-ylideneamino)prop-1-en-2-ol

(E)-3,3,3-trifluoro-1-phenyl-1-(propan-2-ylideneamino)prop-1-en-2-ol (PubChem CID 132542565) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is (E)-3,3,3-trifluoro-1-phenyl-1-(propan-2-ylideneamino)prop-1-en-2-ol.

Molecular Properties

Compound Name(E)-3,3,3-trifluoro-1-phenyl-1-(propan-2-ylideneamino)prop-1-en-2-ol
PubChem CID132542565
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name(E)-3,3,3-trifluoro-1-phenyl-1-(propan-2-ylideneamino)prop-1-en-2-ol
SMILESCC(C)=N/C(=C(/O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H12F3NO/c1-8(2)16-10(11(17)12(13,14)15)9-6-4-3-5-7-9/h3-7,17H,1-2H3/b11-10+
InChIKeyDCJNKLRFLJEMHV-ZHACJKMWSA-N
XLogP3.96
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3,3,3-trifluoro-1-phenyl-1-(propan-2-ylideneamino)prop-1-en-2-ol?
The IUPAC name of (E)-3,3,3-trifluoro-1-phenyl-1-(propan-2-ylideneamino)prop-1-en-2-ol (CID 132542565) is (E)-3,3,3-trifluoro-1-phenyl-1-(propan-2-ylideneamino)prop-1-en-2-ol.
What is the SMILES notation for (E)-3,3,3-trifluoro-1-phenyl-1-(propan-2-ylideneamino)prop-1-en-2-ol?
The canonical SMILES for (E)-3,3,3-trifluoro-1-phenyl-1-(propan-2-ylideneamino)prop-1-en-2-ol is CC(C)=N/C(=C(/O)C(F)(F)F)c1ccccc1.
What is the InChIKey of (E)-3,3,3-trifluoro-1-phenyl-1-(propan-2-ylideneamino)prop-1-en-2-ol?
The InChIKey is DCJNKLRFLJEMHV-ZHACJKMWSA-N. The full InChI is InChI=1S/C12H12F3NO/c1-8(2)16-10(11(17)12(13,14)15)9-6-4-3-5-7-9/h3-7,17H,1-2H3/b11-10+.
What are the key properties of (E)-3,3,3-trifluoro-1-phenyl-1-(propan-2-ylideneamino)prop-1-en-2-ol?
(E)-3,3,3-trifluoro-1-phenyl-1-(propan-2-ylideneamino)prop-1-en-2-ol has a molecular weight of 243.23 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,3,3-trifluoro-1-phenyl-1-(propan-2-ylideneamino)prop-1-en-2-ol is sourced from PubChem (CID 132542565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).