(2E)-2-[(E)-3-fluorobut-2-enylidene]-4-methylideneazepine

C11H12FN — CID 143372540

IUPAC(2E)-2-[(E)-3-fluorobut-2-enylidene]-4-methylideneazepine
SMILESC=C1C=CC=N/C(=C/C=C(\C)F)C1
InChIInChI=1S/C11H12FN/c1-9-4-3-7-13-11(8-9)6-5-10(2)12/h3-7H,1,8H2,2H3/b10-5+,11-6+
InChIKeyUQDHTZVVTGVBEY-YOYBCKCWSA-N
MW177.22 g/mol
LogP3.33
Rot. Bonds1

About (2E)-2-[(E)-3-fluorobut-2-enylidene]-4-methylideneazepine

(2E)-2-[(E)-3-fluorobut-2-enylidene]-4-methylideneazepine (PubChem CID 143372540) has the molecular formula C11H12FN and a molecular weight of 177.22 g/mol. Its IUPAC name is (2E)-2-[(E)-3-fluorobut-2-enylidene]-4-methylideneazepine.

Molecular Properties

Compound Name(2E)-2-[(E)-3-fluorobut-2-enylidene]-4-methylideneazepine
PubChem CID143372540
Molecular FormulaC11H12FN
Molecular Weight177.22 g/mol
Exact Mass177.10
IUPAC Name(2E)-2-[(E)-3-fluorobut-2-enylidene]-4-methylideneazepine
SMILESC=C1C=CC=N/C(=C/C=C(\C)F)C1
InChIInChI=1S/C11H12FN/c1-9-4-3-7-13-11(8-9)6-5-10(2)12/h3-7H,1,8H2,2H3/b10-5+,11-6+
InChIKeyUQDHTZVVTGVBEY-YOYBCKCWSA-N
XLogP3.33
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (2E)-2-[(E)-3-fluorobut-2-enylidene]-4-methylideneazepine with MolForge

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

Launch Full Analysis

Related Compounds

(2Z,3Z)-2-(1-fluoroethylidene)-3-(3-fluoropropylidene)pyridine
CID 89255552
(2E,3E)-2-ethylidene-3-(1-fluoropropylidene)pyridine
CID 90447928
6-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-3,4-dihydropyridine
CID 90930168
(Z)-N-(4-fluorocyclohexa-1,5-dien-1-yl)-2-methylbut-2-en-1-imine
CID 91428366
4-Fluoro-1-(5-methyl-4-methylideneazepin-2-yl)butan-1-imine
CID 123400945
3-(1-Fluoroethylidene)-2-propylidenepyridine
CID 123855748
(2Z,5E)-7,7-difluoro-6-methyl-N-[(3Z)-penta-1,3-dien-2-yl]octa-2,5-dien-1-imine
CID 130414005
(2E)-2-[(E)-3-fluorobut-2-enylidene]-4-methyl-3-methylidenepyridine
CID 135128526
(Z)-N-[(2Z,4E)-4-ethyl-9-(trifluoromethyl)undeca-2,4,8-trien-3-yl]but-2-en-1-imine
CID 135278113
N-[(2E)-4-(trifluoromethyl)penta-2,4-dien-2-yl]ethanimine
CID 139320155
5-Ethyl-6-fluoro-2-methyl-1-azacyclohepta-2,3,5,7-tetraene
CID 141939661
2-methyl-3-(trifluoromethyl)-4H-azepine
CID 142010060

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-3-fluorobut-2-enylidene]-4-methylideneazepine?
The IUPAC name of (2E)-2-[(E)-3-fluorobut-2-enylidene]-4-methylideneazepine (CID 143372540) is (2E)-2-[(E)-3-fluorobut-2-enylidene]-4-methylideneazepine.
What is the SMILES notation for (2E)-2-[(E)-3-fluorobut-2-enylidene]-4-methylideneazepine?
The canonical SMILES for (2E)-2-[(E)-3-fluorobut-2-enylidene]-4-methylideneazepine is C=C1C=CC=N/C(=C/C=C(\C)F)C1.
What is the InChIKey of (2E)-2-[(E)-3-fluorobut-2-enylidene]-4-methylideneazepine?
The InChIKey is UQDHTZVVTGVBEY-YOYBCKCWSA-N. The full InChI is InChI=1S/C11H12FN/c1-9-4-3-7-13-11(8-9)6-5-10(2)12/h3-7H,1,8H2,2H3/b10-5+,11-6+.
What are the key properties of (2E)-2-[(E)-3-fluorobut-2-enylidene]-4-methylideneazepine?
(2E)-2-[(E)-3-fluorobut-2-enylidene]-4-methylideneazepine has a molecular weight of 177.22 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-3-fluorobut-2-enylidene]-4-methylideneazepine is sourced from PubChem (CID 143372540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).