(2Z)-3-ethyl-6-[(2Z)-1-fluorohepta-2,4-dien-2-yl]-1-azacycloocta-2,4,5-trien-2-amine

C16H23FN2 — CID 176540738

IUPAC(2Z)-3-ethyl-6-[(2Z)-1-fluorohepta-2,4-dien-2-yl]-1-azacycloocta-2,4,5-trien-2-amine
SMILESCCC=C/C=C(\CF)C1=C=C/C(CC)=C(/N)NCC1
InChIInChI=1S/C16H23FN2/c1-3-5-6-7-15(12-17)14-9-8-13(4-2)16(18)19-11-10-14/h5-8,19H,3-4,10-12,18H2,1-2H3/b6-5?,15-7+,16-13-
InChIKeyQUVYBQFMYBKXLZ-BWCSGMLMSA-N
MW262.37 g/mol
LogP3.50
Rot. Bonds5

About (2Z)-3-ethyl-6-[(2Z)-1-fluorohepta-2,4-dien-2-yl]-1-azacycloocta-2,4,5-trien-2-amine

(2Z)-3-ethyl-6-[(2Z)-1-fluorohepta-2,4-dien-2-yl]-1-azacycloocta-2,4,5-trien-2-amine (PubChem CID 176540738) has the molecular formula C16H23FN2 and a molecular weight of 262.37 g/mol. Its IUPAC name is (2Z)-3-ethyl-6-[(2Z)-1-fluorohepta-2,4-dien-2-yl]-1-azacycloocta-2,4,5-trien-2-amine.

Molecular Properties

Compound Name(2Z)-3-ethyl-6-[(2Z)-1-fluorohepta-2,4-dien-2-yl]-1-azacycloocta-2,4,5-trien-2-amine
PubChem CID176540738
Molecular FormulaC16H23FN2
Molecular Weight262.37 g/mol
Exact Mass262.18
IUPAC Name(2Z)-3-ethyl-6-[(2Z)-1-fluorohepta-2,4-dien-2-yl]-1-azacycloocta-2,4,5-trien-2-amine
SMILESCCC=C/C=C(\CF)C1=C=C/C(CC)=C(/N)NCC1
InChIInChI=1S/C16H23FN2/c1-3-5-6-7-15(12-17)14-9-8-13(4-2)16(18)19-11-10-14/h5-8,19H,3-4,10-12,18H2,1-2H3/b6-5?,15-7+,16-13-
InChIKeyQUVYBQFMYBKXLZ-BWCSGMLMSA-N
XLogP3.50
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2Z)-3-ethyl-6-[(2Z)-1-fluorohepta-2,4-dien-2-yl]-1-azacycloocta-2,4,5-trien-2-amine 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 (2Z)-3-ethyl-6-[(2Z)-1-fluorohepta-2,4-dien-2-yl]-1-azacycloocta-2,4,5-trien-2-amine?
The IUPAC name of (2Z)-3-ethyl-6-[(2Z)-1-fluorohepta-2,4-dien-2-yl]-1-azacycloocta-2,4,5-trien-2-amine (CID 176540738) is (2Z)-3-ethyl-6-[(2Z)-1-fluorohepta-2,4-dien-2-yl]-1-azacycloocta-2,4,5-trien-2-amine.
What is the SMILES notation for (2Z)-3-ethyl-6-[(2Z)-1-fluorohepta-2,4-dien-2-yl]-1-azacycloocta-2,4,5-trien-2-amine?
The canonical SMILES for (2Z)-3-ethyl-6-[(2Z)-1-fluorohepta-2,4-dien-2-yl]-1-azacycloocta-2,4,5-trien-2-amine is CCC=C/C=C(\CF)C1=C=C/C(CC)=C(/N)NCC1.
What is the InChIKey of (2Z)-3-ethyl-6-[(2Z)-1-fluorohepta-2,4-dien-2-yl]-1-azacycloocta-2,4,5-trien-2-amine?
The InChIKey is QUVYBQFMYBKXLZ-BWCSGMLMSA-N. The full InChI is InChI=1S/C16H23FN2/c1-3-5-6-7-15(12-17)14-9-8-13(4-2)16(18)19-11-10-14/h5-8,19H,3-4,10-12,18H2,1-2H3/b6-5?,15-7+,16-13-.
What are the key properties of (2Z)-3-ethyl-6-[(2Z)-1-fluorohepta-2,4-dien-2-yl]-1-azacycloocta-2,4,5-trien-2-amine?
(2Z)-3-ethyl-6-[(2Z)-1-fluorohepta-2,4-dien-2-yl]-1-azacycloocta-2,4,5-trien-2-amine has a molecular weight of 262.37 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-ethyl-6-[(2Z)-1-fluorohepta-2,4-dien-2-yl]-1-azacycloocta-2,4,5-trien-2-amine is sourced from PubChem (CID 176540738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).