(2Z,3Z)-2-(1-aminoethylidene)-5-fluoro-4-methylhexa-3,5-dienoic acid

C9H12FNO2 — CID 142866304

IUPAC(2Z,3Z)-2-(1-aminoethylidene)-5-fluoro-4-methylhexa-3,5-dienoic acid
SMILESC=C(F)/C(C)=C\C(C(=O)O)=C(/C)N
InChIInChI=1S/C9H12FNO2/c1-5(6(2)10)4-8(7(3)11)9(12)13/h4H,2,11H2,1,3H3,(H,12,13)/b5-4-,8-7-
InChIKeyOGHQKLBDYQBQQL-UTOQUPLUSA-N
MW185.20 g/mol
LogP1.73
Rot. Bonds3

About (2Z,3Z)-2-(1-aminoethylidene)-5-fluoro-4-methylhexa-3,5-dienoic acid

(2Z,3Z)-2-(1-aminoethylidene)-5-fluoro-4-methylhexa-3,5-dienoic acid (PubChem CID 142866304) has the molecular formula C9H12FNO2 and a molecular weight of 185.20 g/mol. Its IUPAC name is (2Z,3Z)-2-(1-aminoethylidene)-5-fluoro-4-methylhexa-3,5-dienoic acid.

Molecular Properties

Compound Name(2Z,3Z)-2-(1-aminoethylidene)-5-fluoro-4-methylhexa-3,5-dienoic acid
PubChem CID142866304
Molecular FormulaC9H12FNO2
Molecular Weight185.20 g/mol
Exact Mass185.09
IUPAC Name(2Z,3Z)-2-(1-aminoethylidene)-5-fluoro-4-methylhexa-3,5-dienoic acid
SMILESC=C(F)/C(C)=C\C(C(=O)O)=C(/C)N
InChIInChI=1S/C9H12FNO2/c1-5(6(2)10)4-8(7(3)11)9(12)13/h4H,2,11H2,1,3H3,(H,12,13)/b5-4-,8-7-
InChIKeyOGHQKLBDYQBQQL-UTOQUPLUSA-N
XLogP1.73
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 51.73
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

(Z)-2-[(E)-1-aminoprop-1-enyl]-3-fluoropent-2-enoic acid
CID 118190049
(E,2E)-2-(1-aminopropylidene)-3-fluorohex-3-enoic acid
CID 132264480
(2E,4Z)-2-[(Z)-1-amino-2-fluoroethenyl]-3-methylhexa-2,4-dienoic acid
CID 135190409
(2E)-3-amino-2-(1-fluoroethenyl)penta-2,4-dienoic acid
CID 144836160
(2Z)-3-amino-2-ethenyl-4-fluoropenta-2,4-dienoic acid
CID 145701136
7-Amino-4-fluorocyclohepta-1,4,6-triene-1-carboxylic acid
CID 156547400
(2E,4E)-2-[(E)-1-aminoprop-1-enyl]-6,6,6-trifluoro-5-methylhexa-2,4-dienoic acid
CID 163922780
(2Z,4Z)-6-amino-2-ethyl-3-fluoro-4-methylhepta-2,4,6-trienoic acid
CID 166992524
(E,2E)-4-fluoro-2-[1-(methylideneamino)ethylidene]pent-3-enoic acid
CID 169866787
2-Amino-4,5,6,7-tetrafluorocyclohepta-1,4,6-triene-1-carboxylic acid
CID 143363600
fluoro (2Z)-3-amino-2-[(Z)-prop-1-enyl]penta-2,4-dienoate
CID 144294545
2-Aminobenzene-4-ide-1-carboxylic acid;rutherfordium
CID 59924057

Frequently Asked Questions

What is the IUPAC name of (2Z,3Z)-2-(1-aminoethylidene)-5-fluoro-4-methylhexa-3,5-dienoic acid?
The IUPAC name of (2Z,3Z)-2-(1-aminoethylidene)-5-fluoro-4-methylhexa-3,5-dienoic acid (CID 142866304) is (2Z,3Z)-2-(1-aminoethylidene)-5-fluoro-4-methylhexa-3,5-dienoic acid.
What is the SMILES notation for (2Z,3Z)-2-(1-aminoethylidene)-5-fluoro-4-methylhexa-3,5-dienoic acid?
The canonical SMILES for (2Z,3Z)-2-(1-aminoethylidene)-5-fluoro-4-methylhexa-3,5-dienoic acid is C=C(F)/C(C)=C\C(C(=O)O)=C(/C)N.
What is the InChIKey of (2Z,3Z)-2-(1-aminoethylidene)-5-fluoro-4-methylhexa-3,5-dienoic acid?
The InChIKey is OGHQKLBDYQBQQL-UTOQUPLUSA-N. The full InChI is InChI=1S/C9H12FNO2/c1-5(6(2)10)4-8(7(3)11)9(12)13/h4H,2,11H2,1,3H3,(H,12,13)/b5-4-,8-7-.
What are the key properties of (2Z,3Z)-2-(1-aminoethylidene)-5-fluoro-4-methylhexa-3,5-dienoic acid?
(2Z,3Z)-2-(1-aminoethylidene)-5-fluoro-4-methylhexa-3,5-dienoic acid has a molecular weight of 185.20 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3Z)-2-(1-aminoethylidene)-5-fluoro-4-methylhexa-3,5-dienoic acid is sourced from PubChem (CID 142866304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).