(2E,4Z)-6-[5-(trifluoromethyl)-2-pyridinyl]hepta-2,4,6-trien-3-ol

C13H12F3NO — CID 155324545

IUPAC(2E,4Z)-6-[5-(trifluoromethyl)-2-pyridinyl]hepta-2,4,6-trien-3-ol
SMILESC=C(/C=C\C(O)=C/C)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C13H12F3NO/c1-3-11(18)6-4-9(2)12-7-5-10(8-17-12)13(14,15)16/h3-8,18H,2H2,1H3/b6-4-,11-3+
InChIKeyYEOXCHIWWHYZNZ-TYTBFOFYSA-N
MW255.24 g/mol
LogP4.13
Rot. Bonds3

About (2E,4Z)-6-[5-(trifluoromethyl)-2-pyridinyl]hepta-2,4,6-trien-3-ol

(2E,4Z)-6-[5-(trifluoromethyl)-2-pyridinyl]hepta-2,4,6-trien-3-ol (PubChem CID 155324545) has the molecular formula C13H12F3NO and a molecular weight of 255.24 g/mol. Its IUPAC name is (2E,4Z)-6-[5-(trifluoromethyl)-2-pyridinyl]hepta-2,4,6-trien-3-ol.

Molecular Properties

Compound Name(2E,4Z)-6-[5-(trifluoromethyl)-2-pyridinyl]hepta-2,4,6-trien-3-ol
PubChem CID155324545
Molecular FormulaC13H12F3NO
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name(2E,4Z)-6-[5-(trifluoromethyl)-2-pyridinyl]hepta-2,4,6-trien-3-ol
SMILESC=C(/C=C\C(O)=C/C)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C13H12F3NO/c1-3-11(18)6-4-9(2)12-7-5-10(8-17-12)13(14,15)16/h3-8,18H,2H2,1H3/b6-4-,11-3+
InChIKeyYEOXCHIWWHYZNZ-TYTBFOFYSA-N
XLogP4.13
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-6-[5-(trifluoromethyl)-2-pyridinyl]hepta-2,4,6-trien-3-ol?
The IUPAC name of (2E,4Z)-6-[5-(trifluoromethyl)-2-pyridinyl]hepta-2,4,6-trien-3-ol (CID 155324545) is (2E,4Z)-6-[5-(trifluoromethyl)-2-pyridinyl]hepta-2,4,6-trien-3-ol.
What is the SMILES notation for (2E,4Z)-6-[5-(trifluoromethyl)-2-pyridinyl]hepta-2,4,6-trien-3-ol?
The canonical SMILES for (2E,4Z)-6-[5-(trifluoromethyl)-2-pyridinyl]hepta-2,4,6-trien-3-ol is C=C(/C=C\C(O)=C/C)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of (2E,4Z)-6-[5-(trifluoromethyl)-2-pyridinyl]hepta-2,4,6-trien-3-ol?
The InChIKey is YEOXCHIWWHYZNZ-TYTBFOFYSA-N. The full InChI is InChI=1S/C13H12F3NO/c1-3-11(18)6-4-9(2)12-7-5-10(8-17-12)13(14,15)16/h3-8,18H,2H2,1H3/b6-4-,11-3+.
What are the key properties of (2E,4Z)-6-[5-(trifluoromethyl)-2-pyridinyl]hepta-2,4,6-trien-3-ol?
(2E,4Z)-6-[5-(trifluoromethyl)-2-pyridinyl]hepta-2,4,6-trien-3-ol has a molecular weight of 255.24 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-6-[5-(trifluoromethyl)-2-pyridinyl]hepta-2,4,6-trien-3-ol is sourced from PubChem (CID 155324545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).