4,5-difluoro-2-(6-fluoro-1-methyl-3H-azepin-1-ium-4-yl)-3-methyl-6,7-dihydro-5H-cyclohepta[d]imidazole

C16H17F3N3+ — CID 123623870

IUPAC4,5-difluoro-2-(6-fluoro-1-methyl-3H-azepin-1-ium-4-yl)-3-methyl-6,7-dihydro-5H-cyclohepta[d]imidazole
SMILESCn1c(C2=CC(F)=C[N+](C)=CC2)nc2c1=C(F)C(F)CCC=2
InChIInChI=1S/C16H17F3N3/c1-21-7-6-10(8-11(17)9-21)16-20-13-5-3-4-12(18)14(19)15(13)22(16)2/h5,7-9,12H,3-4,6H2,1-2H3/q+1
InChIKeyMJEIYEDLYLXRPZ-UHFFFAOYSA-N
MW308.33 g/mol
LogP1.72
Rot. Bonds1

About 4,5-difluoro-2-(6-fluoro-1-methyl-3H-azepin-1-ium-4-yl)-3-methyl-6,7-dihydro-5H-cyclohepta[d]imidazole

4,5-difluoro-2-(6-fluoro-1-methyl-3H-azepin-1-ium-4-yl)-3-methyl-6,7-dihydro-5H-cyclohepta[d]imidazole (PubChem CID 123623870) has the molecular formula C16H17F3N3+ and a molecular weight of 308.33 g/mol. Its IUPAC name is 4,5-difluoro-2-(6-fluoro-1-methyl-3H-azepin-1-ium-4-yl)-3-methyl-6,7-dihydro-5H-cyclohepta[d]imidazole.

Molecular Properties

Compound Name4,5-difluoro-2-(6-fluoro-1-methyl-3H-azepin-1-ium-4-yl)-3-methyl-6,7-dihydro-5H-cyclohepta[d]imidazole
PubChem CID123623870
Molecular FormulaC16H17F3N3+
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name4,5-difluoro-2-(6-fluoro-1-methyl-3H-azepin-1-ium-4-yl)-3-methyl-6,7-dihydro-5H-cyclohepta[d]imidazole
SMILESCn1c(C2=CC(F)=C[N+](C)=CC2)nc2c1=C(F)C(F)CCC=2
InChIInChI=1S/C16H17F3N3/c1-21-7-6-10(8-11(17)9-21)16-20-13-5-3-4-12(18)14(19)15(13)22(16)2/h5,7-9,12H,3-4,6H2,1-2H3/q+1
InChIKeyMJEIYEDLYLXRPZ-UHFFFAOYSA-N
XLogP1.72
TPSA20.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[(4E)-4-(2,3-difluorobut-2-enylidene)-1-ethyl-5-methylideneimidazol-2-yl]-5,6-dihydro-2H-azepine
CID 123482005
5-[1-Cyclopropyl-5-(1,2-difluoroprop-2-enylidene)-4-ethylideneimidazol-2-yl]-3-azabicyclo[4.4.1]undeca-3,5,7,9-tetraene
CID 123685021
2-ethyl-1-methyl-5-(trifluoromethyl)-8,8a-dihydro-7H-cyclohepta[d]imidazole
CID 146359504
(2Z)-N,2-dimethyl-1-[3-methyl-6-(trifluoromethyl)-7H-imidazo[4,5-b]azepin-2-yl]-4-(trifluoromethyl)penta-2,4-dien-1-imine
CID 164010625

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-(6-fluoro-1-methyl-3H-azepin-1-ium-4-yl)-3-methyl-6,7-dihydro-5H-cyclohepta[d]imidazole?
The IUPAC name of 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) is 4,5-difluoro-2-(6-fluoro-1-methyl-3H-azepin-1-ium-4-yl)-3-methyl-6,7-dihydro-5H-cyclohepta[d]imidazole.
What is the SMILES notation for 4,5-difluoro-2-(6-fluoro-1-methyl-3H-azepin-1-ium-4-yl)-3-methyl-6,7-dihydro-5H-cyclohepta[d]imidazole?
The canonical SMILES for 4,5-difluoro-2-(6-fluoro-1-methyl-3H-azepin-1-ium-4-yl)-3-methyl-6,7-dihydro-5H-cyclohepta[d]imidazole is Cn1c(C2=CC(F)=C[N+](C)=CC2)nc2c1=C(F)C(F)CCC=2.
What is the InChIKey of 4,5-difluoro-2-(6-fluoro-1-methyl-3H-azepin-1-ium-4-yl)-3-methyl-6,7-dihydro-5H-cyclohepta[d]imidazole?
The InChIKey is MJEIYEDLYLXRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N3/c1-21-7-6-10(8-11(17)9-21)16-20-13-5-3-4-12(18)14(19)15(13)22(16)2/h5,7-9,12H,3-4,6H2,1-2H3/q+1.
What are the key properties of 4,5-difluoro-2-(6-fluoro-1-methyl-3H-azepin-1-ium-4-yl)-3-methyl-6,7-dihydro-5H-cyclohepta[d]imidazole?
4,5-difluoro-2-(6-fluoro-1-methyl-3H-azepin-1-ium-4-yl)-3-methyl-6,7-dihydro-5H-cyclohepta[d]imidazole has a molecular weight of 308.33 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-(6-fluoro-1-methyl-3H-azepin-1-ium-4-yl)-3-methyl-6,7-dihydro-5H-cyclohepta[d]imidazole is sourced from PubChem (CID 123623870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).