(3E,5Z)-6-amino-3-fluoro-6-(2-fluorophenyl)hexa-3,5-dienal

C12H11F2NO — CID 143951696

IUPAC(3E,5Z)-6-amino-3-fluoro-6-(2-fluorophenyl)hexa-3,5-dienal
SMILESN/C(=C\C=C(\F)CC=O)c1ccccc1F
InChIInChI=1S/C12H11F2NO/c13-9(7-8-16)5-6-12(15)10-3-1-2-4-11(10)14/h1-6,8H,7,15H2/b9-5+,12-6-
InChIKeyATEQSVVRLTXPOE-DSMXYQKKSA-N
MW223.22 g/mol
LogP2.57
Rot. Bonds4

About (3E,5Z)-6-amino-3-fluoro-6-(2-fluorophenyl)hexa-3,5-dienal

(3E,5Z)-6-amino-3-fluoro-6-(2-fluorophenyl)hexa-3,5-dienal (PubChem CID 143951696) has the molecular formula C12H11F2NO and a molecular weight of 223.22 g/mol. Its IUPAC name is (3E,5Z)-6-amino-3-fluoro-6-(2-fluorophenyl)hexa-3,5-dienal.

Molecular Properties

Compound Name(3E,5Z)-6-amino-3-fluoro-6-(2-fluorophenyl)hexa-3,5-dienal
PubChem CID143951696
Molecular FormulaC12H11F2NO
Molecular Weight223.22 g/mol
Exact Mass223.08
IUPAC Name(3E,5Z)-6-amino-3-fluoro-6-(2-fluorophenyl)hexa-3,5-dienal
SMILESN/C(=C\C=C(\F)CC=O)c1ccccc1F
InChIInChI=1S/C12H11F2NO/c13-9(7-8-16)5-6-12(15)10-3-1-2-4-11(10)14/h1-6,8H,7,15H2/b9-5+,12-6-
InChIKeyATEQSVVRLTXPOE-DSMXYQKKSA-N
XLogP2.57
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3-amino-1-(2-fluorophenyl)butan-1-one
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N-[2-(2-aminopropanoylamino)ethyl]-2-fluorobenzamide;hydrochloride
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2-fluorobenzoyl chloride
CID 9808
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CID 116596540

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-6-amino-3-fluoro-6-(2-fluorophenyl)hexa-3,5-dienal?
The IUPAC name of (3E,5Z)-6-amino-3-fluoro-6-(2-fluorophenyl)hexa-3,5-dienal (CID 143951696) is (3E,5Z)-6-amino-3-fluoro-6-(2-fluorophenyl)hexa-3,5-dienal.
What is the SMILES notation for (3E,5Z)-6-amino-3-fluoro-6-(2-fluorophenyl)hexa-3,5-dienal?
The canonical SMILES for (3E,5Z)-6-amino-3-fluoro-6-(2-fluorophenyl)hexa-3,5-dienal is N/C(=C\C=C(\F)CC=O)c1ccccc1F.
What is the InChIKey of (3E,5Z)-6-amino-3-fluoro-6-(2-fluorophenyl)hexa-3,5-dienal?
The InChIKey is ATEQSVVRLTXPOE-DSMXYQKKSA-N. The full InChI is InChI=1S/C12H11F2NO/c13-9(7-8-16)5-6-12(15)10-3-1-2-4-11(10)14/h1-6,8H,7,15H2/b9-5+,12-6-.
What are the key properties of (3E,5Z)-6-amino-3-fluoro-6-(2-fluorophenyl)hexa-3,5-dienal?
(3E,5Z)-6-amino-3-fluoro-6-(2-fluorophenyl)hexa-3,5-dienal has a molecular weight of 223.22 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-6-amino-3-fluoro-6-(2-fluorophenyl)hexa-3,5-dienal is sourced from PubChem (CID 143951696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).