3-[(4E)-4-(2,3-difluorobut-2-enylidene)-1-ethyl-5-methylideneimidazol-2-yl]-5,6-dihydro-2H-azepine

C16H19F2N3 — CID 123482005

IUPAC3-[(4E)-4-(2,3-difluorobut-2-enylidene)-1-ethyl-5-methylideneimidazol-2-yl]-5,6-dihydro-2H-azepine
SMILESC=c1/c(=C\C(F)=C(C)F)nc(C2=CCCC=NC2)n1CC
InChIInChI=1S/C16H19F2N3/c1-4-21-12(3)15(9-14(18)11(2)17)20-16(21)13-7-5-6-8-19-10-13/h7-9H,3-6,10H2,1-2H3/b14-11?,15-9+
InChIKeyYYGOMZAVWBBZFI-RZQAMKHPSA-N
MW291.35 g/mol
LogP2.51
Rot. Bonds3

About 3-[(4E)-4-(2,3-difluorobut-2-enylidene)-1-ethyl-5-methylideneimidazol-2-yl]-5,6-dihydro-2H-azepine

3-[(4E)-4-(2,3-difluorobut-2-enylidene)-1-ethyl-5-methylideneimidazol-2-yl]-5,6-dihydro-2H-azepine (PubChem CID 123482005) has the molecular formula C16H19F2N3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[(4E)-4-(2,3-difluorobut-2-enylidene)-1-ethyl-5-methylideneimidazol-2-yl]-5,6-dihydro-2H-azepine.

Molecular Properties

Compound Name3-[(4E)-4-(2,3-difluorobut-2-enylidene)-1-ethyl-5-methylideneimidazol-2-yl]-5,6-dihydro-2H-azepine
PubChem CID123482005
Molecular FormulaC16H19F2N3
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-[(4E)-4-(2,3-difluorobut-2-enylidene)-1-ethyl-5-methylideneimidazol-2-yl]-5,6-dihydro-2H-azepine
SMILESC=c1/c(=C\C(F)=C(C)F)nc(C2=CCCC=NC2)n1CC
InChIInChI=1S/C16H19F2N3/c1-4-21-12(3)15(9-14(18)11(2)17)20-16(21)13-7-5-6-8-19-10-13/h7-9H,3-6,10H2,1-2H3/b14-11?,15-9+
InChIKeyYYGOMZAVWBBZFI-RZQAMKHPSA-N
XLogP2.51
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-difluoro-2-(6-fluoro-1-methyl-3H-azepin-1-ium-4-yl)-3-methyl-6,7-dihydro-5H-cyclohepta[d]imidazole
CID 123623870
(5E)-2-ethyl-1-methyl-5-[(E)-3-(trifluoromethyl)pent-2-enylidene]-4H-imidazole
CID 146359507
(3E)-N-[(Z)-but-2-en-2-yl]-3-butylidene-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrrol-2-imine;ethane
CID 176970794
(3E)-N-[(Z)-but-2-en-2-yl]-3-butylidene-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrrol-2-imine
CID 176970795

Frequently Asked Questions

What is the IUPAC name of 3-[(4E)-4-(2,3-difluorobut-2-enylidene)-1-ethyl-5-methylideneimidazol-2-yl]-5,6-dihydro-2H-azepine?
The IUPAC name of 3-[(4E)-4-(2,3-difluorobut-2-enylidene)-1-ethyl-5-methylideneimidazol-2-yl]-5,6-dihydro-2H-azepine (CID 123482005) is 3-[(4E)-4-(2,3-difluorobut-2-enylidene)-1-ethyl-5-methylideneimidazol-2-yl]-5,6-dihydro-2H-azepine.
What is the SMILES notation for 3-[(4E)-4-(2,3-difluorobut-2-enylidene)-1-ethyl-5-methylideneimidazol-2-yl]-5,6-dihydro-2H-azepine?
The canonical SMILES for 3-[(4E)-4-(2,3-difluorobut-2-enylidene)-1-ethyl-5-methylideneimidazol-2-yl]-5,6-dihydro-2H-azepine is C=c1/c(=C\C(F)=C(C)F)nc(C2=CCCC=NC2)n1CC.
What is the InChIKey of 3-[(4E)-4-(2,3-difluorobut-2-enylidene)-1-ethyl-5-methylideneimidazol-2-yl]-5,6-dihydro-2H-azepine?
The InChIKey is YYGOMZAVWBBZFI-RZQAMKHPSA-N. The full InChI is InChI=1S/C16H19F2N3/c1-4-21-12(3)15(9-14(18)11(2)17)20-16(21)13-7-5-6-8-19-10-13/h7-9H,3-6,10H2,1-2H3/b14-11?,15-9+.
What are the key properties of 3-[(4E)-4-(2,3-difluorobut-2-enylidene)-1-ethyl-5-methylideneimidazol-2-yl]-5,6-dihydro-2H-azepine?
3-[(4E)-4-(2,3-difluorobut-2-enylidene)-1-ethyl-5-methylideneimidazol-2-yl]-5,6-dihydro-2H-azepine has a molecular weight of 291.35 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4E)-4-(2,3-difluorobut-2-enylidene)-1-ethyl-5-methylideneimidazol-2-yl]-5,6-dihydro-2H-azepine is sourced from PubChem (CID 123482005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).