(2E,4Z,6E)-4-(aminomethyl)-6-fluoro-2-methylnona-2,4,6-trienoic acid

C11H16FNO2 — CID 142929655

IUPAC(2E,4Z,6E)-4-(aminomethyl)-6-fluoro-2-methylnona-2,4,6-trienoic acid
SMILESCC/C=C(F)\C=C(\C=C(/C)C(=O)O)CN
InChIInChI=1S/C11H16FNO2/c1-3-4-10(12)6-9(7-13)5-8(2)11(14)15/h4-6H,3,7,13H2,1-2H3,(H,14,15)/b8-5+,9-6-,10-4+
InChIKeyHVIGVRHNCMAIFE-SJZMWTODSA-N
MW213.25 g/mol
LogP2.17
Rot. Bonds5

About (2E,4Z,6E)-4-(aminomethyl)-6-fluoro-2-methylnona-2,4,6-trienoic acid

(2E,4Z,6E)-4-(aminomethyl)-6-fluoro-2-methylnona-2,4,6-trienoic acid (PubChem CID 142929655) has the molecular formula C11H16FNO2 and a molecular weight of 213.25 g/mol. Its IUPAC name is (2E,4Z,6E)-4-(aminomethyl)-6-fluoro-2-methylnona-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4Z,6E)-4-(aminomethyl)-6-fluoro-2-methylnona-2,4,6-trienoic acid
PubChem CID142929655
Molecular FormulaC11H16FNO2
Molecular Weight213.25 g/mol
Exact Mass213.12
IUPAC Name(2E,4Z,6E)-4-(aminomethyl)-6-fluoro-2-methylnona-2,4,6-trienoic acid
SMILESCC/C=C(F)\C=C(\C=C(/C)C(=O)O)CN
InChIInChI=1S/C11H16FNO2/c1-3-4-10(12)6-9(7-13)5-8(2)11(14)15/h4-6H,3,7,13H2,1-2H3,(H,14,15)/b8-5+,9-6-,10-4+
InChIKeyHVIGVRHNCMAIFE-SJZMWTODSA-N
XLogP2.17
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.25
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-Amino-2-methylpent-2-enoic acid
CID 53446953
(2E)-5-amino-2-methylpent-2-enoic acid
CID 18596607
(3Z,5E)-6-amino-5-fluoro-3-methyl-2-methylidenehexa-3,5-dienoic acid
CID 88189880
(2E)-2-(aminomethyl)-4-(trifluoromethyl)penta-2,4-dienoic acid
CID 88939113
(2Z)-4-(aminomethyl)-2-(1-fluoroethenyl)penta-2,4-dienoic acid
CID 168890599
(E,4S)-4-amino-2-methylpent-2-enoic acid;2,2,2-trifluoroacetic acid
CID 172845487
(Z)-5-amino-2-(2,2,2-trifluoroethylidene)pent-3-enoic acid
CID 173548193
(2E,5Z)-7-amino-4-(2,2,2-trifluoroethylidene)hepta-2,5-dienoic acid
CID 173548194
Prop-2-en-1-amine;5,5,5-trifluoro-2-methylpent-2-enoic acid
CID 174699092
4-(Aminomethyl)-4-fluorocyclohexa-1,5-diene-1-carboxylic acid
CID 161319678
(E)-5-amino-2,4,4-trimethylpent-2-enoic acid
CID 87083790
4-(3-Aminopropylidene)-2-methylpent-2-enedioic acid
CID 87450271

Frequently Asked Questions

What is the IUPAC name of (2E,4Z,6E)-4-(aminomethyl)-6-fluoro-2-methylnona-2,4,6-trienoic acid?
The IUPAC name of (2E,4Z,6E)-4-(aminomethyl)-6-fluoro-2-methylnona-2,4,6-trienoic acid (CID 142929655) is (2E,4Z,6E)-4-(aminomethyl)-6-fluoro-2-methylnona-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4Z,6E)-4-(aminomethyl)-6-fluoro-2-methylnona-2,4,6-trienoic acid?
The canonical SMILES for (2E,4Z,6E)-4-(aminomethyl)-6-fluoro-2-methylnona-2,4,6-trienoic acid is CC/C=C(F)\C=C(\C=C(/C)C(=O)O)CN.
What is the InChIKey of (2E,4Z,6E)-4-(aminomethyl)-6-fluoro-2-methylnona-2,4,6-trienoic acid?
The InChIKey is HVIGVRHNCMAIFE-SJZMWTODSA-N. The full InChI is InChI=1S/C11H16FNO2/c1-3-4-10(12)6-9(7-13)5-8(2)11(14)15/h4-6H,3,7,13H2,1-2H3,(H,14,15)/b8-5+,9-6-,10-4+.
What are the key properties of (2E,4Z,6E)-4-(aminomethyl)-6-fluoro-2-methylnona-2,4,6-trienoic acid?
(2E,4Z,6E)-4-(aminomethyl)-6-fluoro-2-methylnona-2,4,6-trienoic acid has a molecular weight of 213.25 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6E)-4-(aminomethyl)-6-fluoro-2-methylnona-2,4,6-trienoic acid is sourced from PubChem (CID 142929655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).