N-[(3E)-5-(1-aminoethylideneamino)hexa-3,5-dien-3-yl]-3-fluoro-N-methylpropanamide

C12H20FN3O — CID 156548249

IUPACN-[(3E)-5-(1-aminoethylideneamino)hexa-3,5-dien-3-yl]-3-fluoro-N-methylpropanamide
SMILESC=C(/C=C(\CC)N(C)C(=O)CCF)/N=C(\C)N
InChIInChI=1S/C12H20FN3O/c1-5-11(8-9(2)15-10(3)14)16(4)12(17)6-7-13/h8H,2,5-7H2,1,3-4H3,(H2,14,15)/b11-8+
InChIKeyIRNBTKDXVZBYAO-DHZHZOJOSA-N
MW241.31 g/mol
LogP1.99
Rot. Bonds6

About N-[(3E)-5-(1-aminoethylideneamino)hexa-3,5-dien-3-yl]-3-fluoro-N-methylpropanamide

N-[(3E)-5-(1-aminoethylideneamino)hexa-3,5-dien-3-yl]-3-fluoro-N-methylpropanamide (PubChem CID 156548249) has the molecular formula C12H20FN3O and a molecular weight of 241.31 g/mol. Its IUPAC name is N-[(3E)-5-(1-aminoethylideneamino)hexa-3,5-dien-3-yl]-3-fluoro-N-methylpropanamide.

Molecular Properties

Compound NameN-[(3E)-5-(1-aminoethylideneamino)hexa-3,5-dien-3-yl]-3-fluoro-N-methylpropanamide
PubChem CID156548249
Molecular FormulaC12H20FN3O
Molecular Weight241.31 g/mol
Exact Mass241.16
IUPAC NameN-[(3E)-5-(1-aminoethylideneamino)hexa-3,5-dien-3-yl]-3-fluoro-N-methylpropanamide
SMILESC=C(/C=C(\CC)N(C)C(=O)CCF)/N=C(\C)N
InChIInChI=1S/C12H20FN3O/c1-5-11(8-9(2)15-10(3)14)16(4)12(17)6-7-13/h8H,2,5-7H2,1,3-4H3,(H2,14,15)/b11-8+
InChIKeyIRNBTKDXVZBYAO-DHZHZOJOSA-N
XLogP1.99
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3E)-5-(1-aminoethylideneamino)hexa-3,5-dien-3-yl]-3-fluoro-N-methylpropanamide?
The IUPAC name of N-[(3E)-5-(1-aminoethylideneamino)hexa-3,5-dien-3-yl]-3-fluoro-N-methylpropanamide (CID 156548249) is N-[(3E)-5-(1-aminoethylideneamino)hexa-3,5-dien-3-yl]-3-fluoro-N-methylpropanamide.
What is the SMILES notation for N-[(3E)-5-(1-aminoethylideneamino)hexa-3,5-dien-3-yl]-3-fluoro-N-methylpropanamide?
The canonical SMILES for N-[(3E)-5-(1-aminoethylideneamino)hexa-3,5-dien-3-yl]-3-fluoro-N-methylpropanamide is C=C(/C=C(\CC)N(C)C(=O)CCF)/N=C(\C)N.
What is the InChIKey of N-[(3E)-5-(1-aminoethylideneamino)hexa-3,5-dien-3-yl]-3-fluoro-N-methylpropanamide?
The InChIKey is IRNBTKDXVZBYAO-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H20FN3O/c1-5-11(8-9(2)15-10(3)14)16(4)12(17)6-7-13/h8H,2,5-7H2,1,3-4H3,(H2,14,15)/b11-8+.
What are the key properties of N-[(3E)-5-(1-aminoethylideneamino)hexa-3,5-dien-3-yl]-3-fluoro-N-methylpropanamide?
N-[(3E)-5-(1-aminoethylideneamino)hexa-3,5-dien-3-yl]-3-fluoro-N-methylpropanamide has a molecular weight of 241.31 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-5-(1-aminoethylideneamino)hexa-3,5-dien-3-yl]-3-fluoro-N-methylpropanamide is sourced from PubChem (CID 156548249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).