(1E,3E)-4-fluoro-N-[(Z)-4-methyliminopent-2-en-2-yl]hexa-1,3,5-trien-1-amine

C12H17FN2 — CID 156184118

IUPAC(1E,3E)-4-fluoro-N-[(Z)-4-methyliminopent-2-en-2-yl]hexa-1,3,5-trien-1-amine
SMILESC/C(=C/C(=NC)C)/N/C=C/C=C(\C=C)/F
InChIInChI=1S/C12H17FN2/c1-5-12(13)7-6-8-15-11(3)9-10(2)14-4/h5-9,15H,1H2,2-4H3/b8-6+,11-9-,12-7+,14-10?
InChIKeyNNLKVQWZBASCBY-GFDZTJOCSA-N
MW208.27 g/mol
LogP2.40
Rot. Bonds5

About (1E,3E)-4-fluoro-N-[(Z)-4-methyliminopent-2-en-2-yl]hexa-1,3,5-trien-1-amine

(1E,3E)-4-fluoro-N-[(Z)-4-methyliminopent-2-en-2-yl]hexa-1,3,5-trien-1-amine (PubChem CID 156184118) has the molecular formula C12H17FN2 and a molecular weight of 208.27 g/mol. Its IUPAC name is (1E,3E)-4-fluoro-N-[(Z)-4-methyliminopent-2-en-2-yl]hexa-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1E,3E)-4-fluoro-N-[(Z)-4-methyliminopent-2-en-2-yl]hexa-1,3,5-trien-1-amine
PubChem CID156184118
Molecular FormulaC12H17FN2
Molecular Weight208.27 g/mol
Exact Mass208.14
IUPAC Name(1E,3E)-4-fluoro-N-[(Z)-4-methyliminopent-2-en-2-yl]hexa-1,3,5-trien-1-amine
SMILESC/C(=C/C(=NC)C)/N/C=C/C=C(\C=C)/F
InChIInChI=1S/C12H17FN2/c1-5-12(13)7-6-8-15-11(3)9-10(2)14-4/h5-9,15H,1H2,2-4H3/b8-6+,11-9-,12-7+,14-10?
InChIKeyNNLKVQWZBASCBY-GFDZTJOCSA-N
XLogP2.40
TPSA24.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity323

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.27
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-4-fluoro-N-[(Z)-4-methyliminopent-2-en-2-yl]hexa-1,3,5-trien-1-amine?
The IUPAC name of (1E,3E)-4-fluoro-N-[(Z)-4-methyliminopent-2-en-2-yl]hexa-1,3,5-trien-1-amine (CID 156184118) is (1E,3E)-4-fluoro-N-[(Z)-4-methyliminopent-2-en-2-yl]hexa-1,3,5-trien-1-amine.
What is the SMILES notation for (1E,3E)-4-fluoro-N-[(Z)-4-methyliminopent-2-en-2-yl]hexa-1,3,5-trien-1-amine?
The canonical SMILES for (1E,3E)-4-fluoro-N-[(Z)-4-methyliminopent-2-en-2-yl]hexa-1,3,5-trien-1-amine is C/C(=C/C(=NC)C)/N/C=C/C=C(\C=C)/F.
What is the InChIKey of (1E,3E)-4-fluoro-N-[(Z)-4-methyliminopent-2-en-2-yl]hexa-1,3,5-trien-1-amine?
The InChIKey is NNLKVQWZBASCBY-GFDZTJOCSA-N. The full InChI is InChI=1S/C12H17FN2/c1-5-12(13)7-6-8-15-11(3)9-10(2)14-4/h5-9,15H,1H2,2-4H3/b8-6+,11-9-,12-7+,14-10?.
What are the key properties of (1E,3E)-4-fluoro-N-[(Z)-4-methyliminopent-2-en-2-yl]hexa-1,3,5-trien-1-amine?
(1E,3E)-4-fluoro-N-[(Z)-4-methyliminopent-2-en-2-yl]hexa-1,3,5-trien-1-amine has a molecular weight of 208.27 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-4-fluoro-N-[(Z)-4-methyliminopent-2-en-2-yl]hexa-1,3,5-trien-1-amine is sourced from PubChem (CID 156184118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).