(Z)-2-[(E)-1-aminoprop-1-enyl]-3-fluoropent-2-enoic acid

C8H12FNO2 — CID 118190049

IUPAC(Z)-2-[(E)-1-aminoprop-1-enyl]-3-fluoropent-2-enoic acid
SMILESC/C=C(N)\C(C(=O)O)=C(\F)CC
InChIInChI=1S/C8H12FNO2/c1-3-5(9)7(8(11)12)6(10)4-2/h4H,3,10H2,1-2H3,(H,11,12)/b6-4+,7-5-
InChIKeyBCHUUJGNVYUSPZ-GUBXDBFYSA-N
MW173.19 g/mol
LogP1.57
Rot. Bonds3

About (Z)-2-[(E)-1-aminoprop-1-enyl]-3-fluoropent-2-enoic acid

(Z)-2-[(E)-1-aminoprop-1-enyl]-3-fluoropent-2-enoic acid (PubChem CID 118190049) has the molecular formula C8H12FNO2 and a molecular weight of 173.19 g/mol. Its IUPAC name is (Z)-2-[(E)-1-aminoprop-1-enyl]-3-fluoropent-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-[(E)-1-aminoprop-1-enyl]-3-fluoropent-2-enoic acid
PubChem CID118190049
Molecular FormulaC8H12FNO2
Molecular Weight173.19 g/mol
Exact Mass173.09
IUPAC Name(Z)-2-[(E)-1-aminoprop-1-enyl]-3-fluoropent-2-enoic acid
SMILESC/C=C(N)\C(C(=O)O)=C(\F)CC
InChIInChI=1S/C8H12FNO2/c1-3-5(9)7(8(11)12)6(10)4-2/h4H,3,10H2,1-2H3,(H,11,12)/b6-4+,7-5-
InChIKeyBCHUUJGNVYUSPZ-GUBXDBFYSA-N
XLogP1.57
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 51.57
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

6-Amino-4-fluoro-3-methylcyclohexa-1,5-diene-1-carboxylic acid
CID 90326916
6-Amino-2-fluorocyclohexa-1,5-diene-1-carboxylic acid
CID 118190062
(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
6-Amino-3-fluorocyclohexa-1,5-diene-1-carboxylic acid
CID 139418711
6-Amino-3-fluoro-4-methylcyclohexa-1,5-diene-1-carboxylic acid
CID 139418715
(2Z,3E,5E)-3-amino-6-bromo-2-(fluoromethylidene)hepta-3,5-dienoic acid
CID 145186640
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
(2E,4Z)-4-fluoro-5-methyl-2-[(E)-1-(methylamino)prop-1-enyl]hepta-2,4-dienoic acid
CID 166695212
(2Z,4Z)-6-amino-2-ethyl-3-fluoro-4-methylhepta-2,4,6-trienoic acid
CID 166992524
6-Amino-2-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid
CID 170211423

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(E)-1-aminoprop-1-enyl]-3-fluoropent-2-enoic acid?
The IUPAC name of (Z)-2-[(E)-1-aminoprop-1-enyl]-3-fluoropent-2-enoic acid (CID 118190049) is (Z)-2-[(E)-1-aminoprop-1-enyl]-3-fluoropent-2-enoic acid.
What is the SMILES notation for (Z)-2-[(E)-1-aminoprop-1-enyl]-3-fluoropent-2-enoic acid?
The canonical SMILES for (Z)-2-[(E)-1-aminoprop-1-enyl]-3-fluoropent-2-enoic acid is C/C=C(N)\C(C(=O)O)=C(\F)CC.
What is the InChIKey of (Z)-2-[(E)-1-aminoprop-1-enyl]-3-fluoropent-2-enoic acid?
The InChIKey is BCHUUJGNVYUSPZ-GUBXDBFYSA-N. The full InChI is InChI=1S/C8H12FNO2/c1-3-5(9)7(8(11)12)6(10)4-2/h4H,3,10H2,1-2H3,(H,11,12)/b6-4+,7-5-.
What are the key properties of (Z)-2-[(E)-1-aminoprop-1-enyl]-3-fluoropent-2-enoic acid?
(Z)-2-[(E)-1-aminoprop-1-enyl]-3-fluoropent-2-enoic acid has a molecular weight of 173.19 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(E)-1-aminoprop-1-enyl]-3-fluoropent-2-enoic acid is sourced from PubChem (CID 118190049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).