(Z)-2-amino-3-(N-amino-4-fluoroanilino)but-2-enoic acid

C10H12FN3O2 — CID 163675341

IUPAC(Z)-2-amino-3-(N-amino-4-fluoroanilino)but-2-enoic acid
SMILESC/C(=C(/N)C(=O)O)N(N)c1ccc(F)cc1
InChIInChI=1S/C10H12FN3O2/c1-6(9(12)10(15)16)14(13)8-4-2-7(11)3-5-8/h2-5H,12-13H2,1H3,(H,15,16)/b9-6-
InChIKeyJGEUGOPLJCTTBS-TWGQIWQCSA-N
MW225.22 g/mol
LogP0.78
Rot. Bonds3

About (Z)-2-amino-3-(N-amino-4-fluoroanilino)but-2-enoic acid

(Z)-2-amino-3-(N-amino-4-fluoroanilino)but-2-enoic acid (PubChem CID 163675341) has the molecular formula C10H12FN3O2 and a molecular weight of 225.22 g/mol. Its IUPAC name is (Z)-2-amino-3-(N-amino-4-fluoroanilino)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-amino-3-(N-amino-4-fluoroanilino)but-2-enoic acid
PubChem CID163675341
Molecular FormulaC10H12FN3O2
Molecular Weight225.22 g/mol
Exact Mass225.09
IUPAC Name(Z)-2-amino-3-(N-amino-4-fluoroanilino)but-2-enoic acid
SMILESC/C(=C(/N)C(=O)O)N(N)c1ccc(F)cc1
InChIInChI=1S/C10H12FN3O2/c1-6(9(12)10(15)16)14(13)8-4-2-7(11)3-5-8/h2-5H,12-13H2,1H3,(H,15,16)/b9-6-
InChIKeyJGEUGOPLJCTTBS-TWGQIWQCSA-N
XLogP0.78
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-4-(4-Fluoroanilino)-4-oxobut-2-enoic acid
CID 1551046
(Z)-4-(2-fluoroanilino)-4-oxobut-2-enoic acid
CID 1581622
5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxylic acid
CID 9167391
4'-Fluoromaleanilic acid
CID 686484
(Z)-4-(3-fluoroanilino)-4-oxobut-2-enoic acid
CID 1551048
1-(4-fluorophenyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid
CID 21520729
4-((4-Fluorophenyl)amino)-4-oxo-2-butenoic acid
CID 245095
4-[(3-Fluorophenyl)amino]-4-oxobut-2-enoic acid
CID 696792
(2E)-3-[(2-fluorophenyl)carbamoyl]prop-2-enoic acid
CID 695313
4-[(2-Fluorophenyl)amino]-4-oxo-2-butenoic acid
CID 2729884
5-(2-hydroxypropan-2-yl)-2-phenyl-1H-pyrazol-3-one
CID 334212
N-phenylaminocrotonic acid
CID 70447875

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-(N-amino-4-fluoroanilino)but-2-enoic acid?
The IUPAC name of (Z)-2-amino-3-(N-amino-4-fluoroanilino)but-2-enoic acid (CID 163675341) is (Z)-2-amino-3-(N-amino-4-fluoroanilino)but-2-enoic acid.
What is the SMILES notation for (Z)-2-amino-3-(N-amino-4-fluoroanilino)but-2-enoic acid?
The canonical SMILES for (Z)-2-amino-3-(N-amino-4-fluoroanilino)but-2-enoic acid is C/C(=C(/N)C(=O)O)N(N)c1ccc(F)cc1.
What is the InChIKey of (Z)-2-amino-3-(N-amino-4-fluoroanilino)but-2-enoic acid?
The InChIKey is JGEUGOPLJCTTBS-TWGQIWQCSA-N. The full InChI is InChI=1S/C10H12FN3O2/c1-6(9(12)10(15)16)14(13)8-4-2-7(11)3-5-8/h2-5H,12-13H2,1H3,(H,15,16)/b9-6-.
What are the key properties of (Z)-2-amino-3-(N-amino-4-fluoroanilino)but-2-enoic acid?
(Z)-2-amino-3-(N-amino-4-fluoroanilino)but-2-enoic acid has a molecular weight of 225.22 g/mol, XLogP of 0.78, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-(N-amino-4-fluoroanilino)but-2-enoic acid is sourced from PubChem (CID 163675341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).