(3Z)-1,1,1-trifluoro-5-[[(Z)-prop-1-enyl]iminomethyl]hexa-3,5-diene-2,2,4-triol

C10H12F3NO3 — CID 162586754

IUPAC(3Z)-1,1,1-trifluoro-5-[[(Z)-prop-1-enyl]iminomethyl]hexa-3,5-diene-2,2,4-triol
SMILESC=C(/C=N/C=C\C)/C(O)=C/C(O)(O)C(F)(F)F
InChIInChI=1S/C10H12F3NO3/c1-3-4-14-6-7(2)8(15)5-9(16,17)10(11,12)13/h3-6,15-17H,2H2,1H3/b4-3-,8-5-,14-6+
InChIKeyQUFSRSUKUBTUCB-OAIOIAAUSA-N
MW251.20 g/mol
LogP1.83
Rot. Bonds4

About (3Z)-1,1,1-trifluoro-5-[[(Z)-prop-1-enyl]iminomethyl]hexa-3,5-diene-2,2,4-triol

(3Z)-1,1,1-trifluoro-5-[[(Z)-prop-1-enyl]iminomethyl]hexa-3,5-diene-2,2,4-triol (PubChem CID 162586754) has the molecular formula C10H12F3NO3 and a molecular weight of 251.20 g/mol. Its IUPAC name is (3Z)-1,1,1-trifluoro-5-[[(Z)-prop-1-enyl]iminomethyl]hexa-3,5-diene-2,2,4-triol.

Molecular Properties

Compound Name(3Z)-1,1,1-trifluoro-5-[[(Z)-prop-1-enyl]iminomethyl]hexa-3,5-diene-2,2,4-triol
PubChem CID162586754
Molecular FormulaC10H12F3NO3
Molecular Weight251.20 g/mol
Exact Mass251.08
IUPAC Name(3Z)-1,1,1-trifluoro-5-[[(Z)-prop-1-enyl]iminomethyl]hexa-3,5-diene-2,2,4-triol
SMILESC=C(/C=N/C=C\C)/C(O)=C/C(O)(O)C(F)(F)F
InChIInChI=1S/C10H12F3NO3/c1-3-4-14-6-7(2)8(15)5-9(16,17)10(11,12)13/h3-6,15-17H,2H2,1H3/b4-3-,8-5-,14-6+
InChIKeyQUFSRSUKUBTUCB-OAIOIAAUSA-N
XLogP1.83
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;(3E)-3-(ethenyliminomethyl)-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol
CID 142157346
(3E)-3-(ethenyliminomethyl)-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol
CID 142157347
4-methyl-3-[[(Z)-prop-1-enyl]iminomethyl]hexa-1,3-dien-2-ol
CID 145217000

Frequently Asked Questions

What is the IUPAC name of (3Z)-1,1,1-trifluoro-5-[[(Z)-prop-1-enyl]iminomethyl]hexa-3,5-diene-2,2,4-triol?
The IUPAC name of (3Z)-1,1,1-trifluoro-5-[[(Z)-prop-1-enyl]iminomethyl]hexa-3,5-diene-2,2,4-triol (CID 162586754) is (3Z)-1,1,1-trifluoro-5-[[(Z)-prop-1-enyl]iminomethyl]hexa-3,5-diene-2,2,4-triol.
What is the SMILES notation for (3Z)-1,1,1-trifluoro-5-[[(Z)-prop-1-enyl]iminomethyl]hexa-3,5-diene-2,2,4-triol?
The canonical SMILES for (3Z)-1,1,1-trifluoro-5-[[(Z)-prop-1-enyl]iminomethyl]hexa-3,5-diene-2,2,4-triol is C=C(/C=N/C=C\C)/C(O)=C/C(O)(O)C(F)(F)F.
What is the InChIKey of (3Z)-1,1,1-trifluoro-5-[[(Z)-prop-1-enyl]iminomethyl]hexa-3,5-diene-2,2,4-triol?
The InChIKey is QUFSRSUKUBTUCB-OAIOIAAUSA-N. The full InChI is InChI=1S/C10H12F3NO3/c1-3-4-14-6-7(2)8(15)5-9(16,17)10(11,12)13/h3-6,15-17H,2H2,1H3/b4-3-,8-5-,14-6+.
What are the key properties of (3Z)-1,1,1-trifluoro-5-[[(Z)-prop-1-enyl]iminomethyl]hexa-3,5-diene-2,2,4-triol?
(3Z)-1,1,1-trifluoro-5-[[(Z)-prop-1-enyl]iminomethyl]hexa-3,5-diene-2,2,4-triol has a molecular weight of 251.20 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1,1,1-trifluoro-5-[[(Z)-prop-1-enyl]iminomethyl]hexa-3,5-diene-2,2,4-triol is sourced from PubChem (CID 162586754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).