(1E)-1-fluoro-N-[(Z)-3-methyliminoprop-1-enyl]penta-1,4-dien-1-amine

C9H13FN2 — CID 130181904

IUPAC(1E)-1-fluoro-N-[(Z)-3-methyliminoprop-1-enyl]penta-1,4-dien-1-amine
SMILESC=CC/C=C(/F)N/C=C\C=N\C
InChIInChI=1S/C9H13FN2/c1-3-4-6-9(10)12-8-5-7-11-2/h3,5-8,12H,1,4H2,2H3/b8-5-,9-6-,11-7+
InChIKeyOQHIFNRYNAJOJA-OBMQQXOJSA-N
MW168.21 g/mol
LogP2.18
Rot. Bonds5

About (1E)-1-fluoro-N-[(Z)-3-methyliminoprop-1-enyl]penta-1,4-dien-1-amine

(1E)-1-fluoro-N-[(Z)-3-methyliminoprop-1-enyl]penta-1,4-dien-1-amine (PubChem CID 130181904) has the molecular formula C9H13FN2 and a molecular weight of 168.21 g/mol. Its IUPAC name is (1E)-1-fluoro-N-[(Z)-3-methyliminoprop-1-enyl]penta-1,4-dien-1-amine.

Molecular Properties

Compound Name(1E)-1-fluoro-N-[(Z)-3-methyliminoprop-1-enyl]penta-1,4-dien-1-amine
PubChem CID130181904
Molecular FormulaC9H13FN2
Molecular Weight168.21 g/mol
Exact Mass168.11
IUPAC Name(1E)-1-fluoro-N-[(Z)-3-methyliminoprop-1-enyl]penta-1,4-dien-1-amine
SMILESC=CC/C=C(/F)N/C=C\C=N\C
InChIInChI=1S/C9H13FN2/c1-3-4-6-9(10)12-8-5-7-11-2/h3,5-8,12H,1,4H2,2H3/b8-5-,9-6-,11-7+
InChIKeyOQHIFNRYNAJOJA-OBMQQXOJSA-N
XLogP2.18
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.21
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-fluoro-N-[(Z)-3-methyliminoprop-1-enyl]penta-1,4-dien-1-amine?
The IUPAC name of (1E)-1-fluoro-N-[(Z)-3-methyliminoprop-1-enyl]penta-1,4-dien-1-amine (CID 130181904) is (1E)-1-fluoro-N-[(Z)-3-methyliminoprop-1-enyl]penta-1,4-dien-1-amine.
What is the SMILES notation for (1E)-1-fluoro-N-[(Z)-3-methyliminoprop-1-enyl]penta-1,4-dien-1-amine?
The canonical SMILES for (1E)-1-fluoro-N-[(Z)-3-methyliminoprop-1-enyl]penta-1,4-dien-1-amine is C=CC/C=C(/F)N/C=C\C=N\C.
What is the InChIKey of (1E)-1-fluoro-N-[(Z)-3-methyliminoprop-1-enyl]penta-1,4-dien-1-amine?
The InChIKey is OQHIFNRYNAJOJA-OBMQQXOJSA-N. The full InChI is InChI=1S/C9H13FN2/c1-3-4-6-9(10)12-8-5-7-11-2/h3,5-8,12H,1,4H2,2H3/b8-5-,9-6-,11-7+.
What are the key properties of (1E)-1-fluoro-N-[(Z)-3-methyliminoprop-1-enyl]penta-1,4-dien-1-amine?
(1E)-1-fluoro-N-[(Z)-3-methyliminoprop-1-enyl]penta-1,4-dien-1-amine has a molecular weight of 168.21 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-fluoro-N-[(Z)-3-methyliminoprop-1-enyl]penta-1,4-dien-1-amine is sourced from PubChem (CID 130181904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).