(2E)-4-(2-fluoroanilino)-2-(methylidenehydrazinylidene)butanal

C11H12FN3O — CID 144600677

IUPAC(2E)-4-(2-fluoroanilino)-2-(methylidenehydrazinylidene)butanal
SMILESC=N/N=C(/C=O)CCNc1ccccc1F
InChIInChI=1S/C11H12FN3O/c1-13-15-9(8-16)6-7-14-11-5-3-2-4-10(11)12/h2-5,8,14H,1,6-7H2/b15-9+
InChIKeyFVLBSXUPXCUVKE-OQLLNIDSSA-N
MW221.24 g/mol
LogP1.88
Rot. Bonds6

About (2E)-4-(2-fluoroanilino)-2-(methylidenehydrazinylidene)butanal

(2E)-4-(2-fluoroanilino)-2-(methylidenehydrazinylidene)butanal (PubChem CID 144600677) has the molecular formula C11H12FN3O and a molecular weight of 221.24 g/mol. Its IUPAC name is (2E)-4-(2-fluoroanilino)-2-(methylidenehydrazinylidene)butanal.

Molecular Properties

Compound Name(2E)-4-(2-fluoroanilino)-2-(methylidenehydrazinylidene)butanal
PubChem CID144600677
Molecular FormulaC11H12FN3O
Molecular Weight221.24 g/mol
Exact Mass221.10
IUPAC Name(2E)-4-(2-fluoroanilino)-2-(methylidenehydrazinylidene)butanal
SMILESC=N/N=C(/C=O)CCNc1ccccc1F
InChIInChI=1S/C11H12FN3O/c1-13-15-9(8-16)6-7-14-11-5-3-2-4-10(11)12/h2-5,8,14H,1,6-7H2/b15-9+
InChIKeyFVLBSXUPXCUVKE-OQLLNIDSSA-N
XLogP1.88
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-4-(2-fluoroanilino)-2-(methylidenehydrazinylidene)butanal?
The IUPAC name of (2E)-4-(2-fluoroanilino)-2-(methylidenehydrazinylidene)butanal (CID 144600677) is (2E)-4-(2-fluoroanilino)-2-(methylidenehydrazinylidene)butanal.
What is the SMILES notation for (2E)-4-(2-fluoroanilino)-2-(methylidenehydrazinylidene)butanal?
The canonical SMILES for (2E)-4-(2-fluoroanilino)-2-(methylidenehydrazinylidene)butanal is C=N/N=C(/C=O)CCNc1ccccc1F.
What is the InChIKey of (2E)-4-(2-fluoroanilino)-2-(methylidenehydrazinylidene)butanal?
The InChIKey is FVLBSXUPXCUVKE-OQLLNIDSSA-N. The full InChI is InChI=1S/C11H12FN3O/c1-13-15-9(8-16)6-7-14-11-5-3-2-4-10(11)12/h2-5,8,14H,1,6-7H2/b15-9+.
What are the key properties of (2E)-4-(2-fluoroanilino)-2-(methylidenehydrazinylidene)butanal?
(2E)-4-(2-fluoroanilino)-2-(methylidenehydrazinylidene)butanal has a molecular weight of 221.24 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-(2-fluoroanilino)-2-(methylidenehydrazinylidene)butanal is sourced from PubChem (CID 144600677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).