(4E)-3-(4-fluorocyclobuta-1,3-dien-1-yl)imino-N',2,5-trimethylhepta-1,4-diene-1,7-diamine

C14H20FN3 — CID 174027021

IUPAC(4E)-3-(4-fluorocyclobuta-1,3-dien-1-yl)imino-N',2,5-trimethylhepta-1,4-diene-1,7-diamine
SMILESCNCC/C(C)=C/C(=N/C1=CC=C1F)C(C)=CN
InChIInChI=1S/C14H20FN3/c1-10(6-7-17-3)8-14(11(2)9-16)18-13-5-4-12(13)15/h4-5,8-9,17H,6-7,16H2,1-3H3/b10-8+,11-9?,18-14-
InChIKeyAGLHVGQBCDSVNO-JZCZYNQXSA-N
MW249.33 g/mol
LogP2.60
Rot. Bonds6

About (4E)-3-(4-fluorocyclobuta-1,3-dien-1-yl)imino-N',2,5-trimethylhepta-1,4-diene-1,7-diamine

(4E)-3-(4-fluorocyclobuta-1,3-dien-1-yl)imino-N',2,5-trimethylhepta-1,4-diene-1,7-diamine (PubChem CID 174027021) has the molecular formula C14H20FN3 and a molecular weight of 249.33 g/mol. Its IUPAC name is (4E)-3-(4-fluorocyclobuta-1,3-dien-1-yl)imino-N',2,5-trimethylhepta-1,4-diene-1,7-diamine.

Molecular Properties

Compound Name(4E)-3-(4-fluorocyclobuta-1,3-dien-1-yl)imino-N',2,5-trimethylhepta-1,4-diene-1,7-diamine
PubChem CID174027021
Molecular FormulaC14H20FN3
Molecular Weight249.33 g/mol
Exact Mass249.16
IUPAC Name(4E)-3-(4-fluorocyclobuta-1,3-dien-1-yl)imino-N',2,5-trimethylhepta-1,4-diene-1,7-diamine
SMILESCNCC/C(C)=C/C(=N/C1=CC=C1F)C(C)=CN
InChIInChI=1S/C14H20FN3/c1-10(6-7-17-3)8-14(11(2)9-16)18-13-5-4-12(13)15/h4-5,8-9,17H,6-7,16H2,1-3H3/b10-8+,11-9?,18-14-
InChIKeyAGLHVGQBCDSVNO-JZCZYNQXSA-N
XLogP2.60
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4E)-3-(4-fluorocyclobuta-1,3-dien-1-yl)imino-N',2,5-trimethylhepta-1,4-diene-1,7-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4E)-3-(4-fluorocyclobuta-1,3-dien-1-yl)imino-N',2,5-trimethylhepta-1,4-diene-1,7-diamine?
The IUPAC name of (4E)-3-(4-fluorocyclobuta-1,3-dien-1-yl)imino-N',2,5-trimethylhepta-1,4-diene-1,7-diamine (CID 174027021) is (4E)-3-(4-fluorocyclobuta-1,3-dien-1-yl)imino-N',2,5-trimethylhepta-1,4-diene-1,7-diamine.
What is the SMILES notation for (4E)-3-(4-fluorocyclobuta-1,3-dien-1-yl)imino-N',2,5-trimethylhepta-1,4-diene-1,7-diamine?
The canonical SMILES for (4E)-3-(4-fluorocyclobuta-1,3-dien-1-yl)imino-N',2,5-trimethylhepta-1,4-diene-1,7-diamine is CNCC/C(C)=C/C(=N/C1=CC=C1F)C(C)=CN.
What is the InChIKey of (4E)-3-(4-fluorocyclobuta-1,3-dien-1-yl)imino-N',2,5-trimethylhepta-1,4-diene-1,7-diamine?
The InChIKey is AGLHVGQBCDSVNO-JZCZYNQXSA-N. The full InChI is InChI=1S/C14H20FN3/c1-10(6-7-17-3)8-14(11(2)9-16)18-13-5-4-12(13)15/h4-5,8-9,17H,6-7,16H2,1-3H3/b10-8+,11-9?,18-14-.
What are the key properties of (4E)-3-(4-fluorocyclobuta-1,3-dien-1-yl)imino-N',2,5-trimethylhepta-1,4-diene-1,7-diamine?
(4E)-3-(4-fluorocyclobuta-1,3-dien-1-yl)imino-N',2,5-trimethylhepta-1,4-diene-1,7-diamine has a molecular weight of 249.33 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-(4-fluorocyclobuta-1,3-dien-1-yl)imino-N',2,5-trimethylhepta-1,4-diene-1,7-diamine is sourced from PubChem (CID 174027021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).